1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

C113H111F16N15O4S — CID 159115567

IUPAC1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc(Cc3ccccc3)cc2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cccnc2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccn[nH]2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C34H33F4N3O.C29H27F4N3OS.C26H26F4N4O.C24H25F4N5O/c35-30-20-29(34(36,37)38)21-31(22-30)39-33(42)41(24-27-9-5-2-6-10-27)32-15-17-40(18-16-32)23-28-13-11-26(12-14-28)19-25-7-3-1-4-8-25;30-23-14-22(29(31,32)33)15-24(16-23)34-28(37)36(17-20-6-2-1-3-7-20)25-10-12-35(13-11-25)18-21-19-38-27-9-5-4-8-26(21)27;27-22-13-21(26(28,29)30)14-23(15-22)32-25(35)34(18-19-5-2-1-3-6-19)24-8-11-33(12-9-24)17-20-7-4-10-31-16-20;25-19-12-18(24(26,27)28)13-21(14-19)30-23(34)33(15-17-4-2-1-3-5-17)22-7-10-32(11-8-22)16-20-6-9-29-31-20/h1-14,20-22,32H,15-19,23-24H2,(H,39,42);1-9,14-16,19,25H,10-13,17-18H2,(H,34,37);1-7,10,13-16,24H,8-9,11-12,17-18H2,(H,32,35);1-6,9,12-14,22H,7-8,10-11,15-16H2,(H,29,31)(H,30,34)
InChIKeyKFANLYXDUVIUHX-UHFFFAOYSA-N
MW2079.27 g/mol
LogP27.10
Rot. Bonds26

About 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea (PubChem CID 159115567) has the molecular formula C113H111F16N15O4S and a molecular weight of 2079.27 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
PubChem CID159115567
Molecular FormulaC113H111F16N15O4S
Molecular Weight2079.27 g/mol
Exact Mass2077.84
IUPAC Name1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc(Cc3ccccc3)cc2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cccnc2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccn[nH]2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C34H33F4N3O.C29H27F4N3OS.C26H26F4N4O.C24H25F4N5O/c35-30-20-29(34(36,37)38)21-31(22-30)39-33(42)41(24-27-9-5-2-6-10-27)32-15-17-40(18-16-32)23-28-13-11-26(12-14-28)19-25-7-3-1-4-8-25;30-23-14-22(29(31,32)33)15-24(16-23)34-28(37)36(17-20-6-2-1-3-7-20)25-10-12-35(13-11-25)18-21-19-38-27-9-5-4-8-26(21)27;27-22-13-21(26(28,29)30)14-23(15-22)32-25(35)34(18-19-5-2-1-3-6-19)24-8-11-33(12-9-24)17-20-7-4-10-31-16-20;25-19-12-18(24(26,27)28)13-21(14-19)30-23(34)33(15-17-4-2-1-3-5-17)22-7-10-32(11-8-22)16-20-6-9-29-31-20/h1-14,20-22,32H,15-19,23-24H2,(H,39,42);1-9,14-16,19,25H,10-13,17-18H2,(H,34,37);1-7,10,13-16,24H,8-9,11-12,17-18H2,(H,32,35);1-6,9,12-14,22H,7-8,10-11,15-16H2,(H,29,31)(H,30,34)
InChIKeyKFANLYXDUVIUHX-UHFFFAOYSA-N
XLogP27.10
TPSA183.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002079.27
LogP ≤ 527.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea with MolForge

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Related Compounds

N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 56942499
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-phenylethyl)piperidin-4-yl]urea;1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-(2-methylpropyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-(1-propylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 157670365
9-(1H-isoindol-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 157838333
N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 56941342
N-[1-(1-benzothiophen-3-ylmethyl)-3-methylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 56942655
N-[1-(1-benzothiophen-3-ylmethyl)-5-methylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 66806878
N-[1-(1-benzothiophen-3-ylmethyl)-3-ethylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 89654654
N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 89654711
N-[(3R)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 89654940
N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 89669468
N-(3-chlorophenyl)-3-(2-fluoro-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-(6-fluoro-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-(1-methylpyrazol-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-(2-methylpyrazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-thiophen-3-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 159580198

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea (CID 159115567) is 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea is O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc(Cc3ccccc3)cc2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cccnc2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccn[nH]2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
The InChIKey is KFANLYXDUVIUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N3O.C29H27F4N3OS.C26H26F4N4O.C24H25F4N5O/c35-30-20-29(34(36,37)38)21-31(22-30)39-33(42)41(24-27-9-5-2-6-10-27)32-15-17-40(18-16-32)23-28-13-11-26(12-14-28)19-25-7-3-1-4-8-25;30-23-14-22(29(31,32)33)15-24(16-23)34-28(37)36(17-20-6-2-1-3-7-20)25-10-12-35(13-11-25)18-21-19-38-27-9-5-4-8-26(21)27;27-22-13-21(26(28,29)30)14-23(15-22)32-25(35)34(18-19-5-2-1-3-6-19)24-8-11-33(12-9-24)17-20-7-4-10-31-16-20;25-19-12-18(24(26,27)28)13-21(14-19)30-23(34)33(15-17-4-2-1-3-5-17)22-7-10-32(11-8-22)16-20-6-9-29-31-20/h1-14,20-22,32H,15-19,23-24H2,(H,39,42);1-9,14-16,19,25H,10-13,17-18H2,(H,34,37);1-7,10,13-16,24H,8-9,11-12,17-18H2,(H,32,35);1-6,9,12-14,22H,7-8,10-11,15-16H2,(H,29,31)(H,30,34).
What are the key properties of 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea has a molecular weight of 2079.27 g/mol, XLogP of 27.10, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 159115567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).