1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

C78H80F12N12O4 — CID 159791953

IUPAC1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESCOc1ccccc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccn2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C28H29F4N3O2.C26H26F4N4O.C24H25F4N5O/c1-37-26-10-6-5-9-21(26)19-34-13-11-25(12-14-34)35(18-20-7-3-2-4-8-20)27(36)33-24-16-22(28(30,31)32)15-23(29)17-24;27-21-14-20(26(28,29)30)15-23(16-21)32-25(35)34(17-19-6-2-1-3-7-19)24-9-12-33(13-10-24)18-22-8-4-5-11-31-22;25-19-12-18(24(26,27)28)13-20(14-19)31-23(34)33(15-17-4-2-1-3-5-17)21-6-10-32(11-7-21)16-22-29-8-9-30-22/h2-10,15-17,25H,11-14,18-19H2,1H3,(H,33,36);1-8,11,14-16,24H,9-10,12-13,17-18H2,(H,32,35);1-5,8-9,12-14,21H,6-7,10-11,15-16H2,(H,29,30)(H,31,34)
InChIKeyNIRCCKOPPIPXGT-UHFFFAOYSA-N
MW1477.55 g/mol
LogP17.76
Rot. Bonds19

About 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (PubChem CID 159791953) has the molecular formula C78H80F12N12O4 and a molecular weight of 1477.55 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
PubChem CID159791953
Molecular FormulaC78H80F12N12O4
Molecular Weight1477.55 g/mol
Exact Mass1476.62
IUPAC Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESCOc1ccccc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccn2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C28H29F4N3O2.C26H26F4N4O.C24H25F4N5O/c1-37-26-10-6-5-9-21(26)19-34-13-11-25(12-14-34)35(18-20-7-3-2-4-8-20)27(36)33-24-16-22(28(30,31)32)15-23(29)17-24;27-21-14-20(26(28,29)30)15-23(16-21)32-25(35)34(17-19-6-2-1-3-7-19)24-9-12-33(13-10-24)18-22-8-4-5-11-31-22;25-19-12-18(24(26,27)28)13-20(14-19)31-23(34)33(15-17-4-2-1-3-5-17)21-6-10-32(11-7-21)16-22-29-8-9-30-22/h2-10,15-17,25H,11-14,18-19H2,1H3,(H,33,36);1-8,11,14-16,24H,9-10,12-13,17-18H2,(H,32,35);1-5,8-9,12-14,21H,6-7,10-11,15-16H2,(H,29,30)(H,31,34)
InChIKeyNIRCCKOPPIPXGT-UHFFFAOYSA-N
XLogP17.76
TPSA157.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001477.55
LogP ≤ 517.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (CID 159791953) is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is COc1ccccc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccn2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The InChIKey is NIRCCKOPPIPXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O2.C26H26F4N4O.C24H25F4N5O/c1-37-26-10-6-5-9-21(26)19-34-13-11-25(12-14-34)35(18-20-7-3-2-4-8-20)27(36)33-24-16-22(28(30,31)32)15-23(29)17-24;27-21-14-20(26(28,29)30)15-23(16-21)32-25(35)34(17-19-6-2-1-3-7-19)24-9-12-33(13-10-24)18-22-8-4-5-11-31-22;25-19-12-18(24(26,27)28)13-20(14-19)31-23(34)33(15-17-4-2-1-3-5-17)21-6-10-32(11-7-21)16-22-29-8-9-30-22/h2-10,15-17,25H,11-14,18-19H2,1H3,(H,33,36);1-8,11,14-16,24H,9-10,12-13,17-18H2,(H,32,35);1-5,8-9,12-14,21H,6-7,10-11,15-16H2,(H,29,30)(H,31,34).
What are the key properties of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea has a molecular weight of 1477.55 g/mol, XLogP of 17.76, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 159791953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).