1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C74H94F4N10O6 — CID 158448361

IUPAC1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CC(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2F)CC1
InChIInChI=1S/C26H36N4O2.C25H34FN3O2.C23H24F3N3O2/c1-4-8-20(2)29-17-15-25(16-18-29)30(19-22-9-6-5-7-10-22)26(32)28-24-13-11-23(12-14-24)27-21(3)31;1-4-8-19(2)28-15-13-21(14-16-28)29(18-20-9-6-5-7-10-20)25(30)27-24-12-11-22(31-3)17-23(24)26;1-2-21(30)28-13-11-20(12-14-28)29(16-17-7-4-3-5-8-17)22(31)27-19-10-6-9-18(15-19)23(24,25)26/h5-7,9-14,20,25H,4,8,15-19H2,1-3H3,(H,27,31)(H,28,32);5-7,9-12,17,19,21H,4,8,13-16,18H2,1-3H3,(H,27,30);2-10,15,20H,1,11-14,16H2,(H,27,31)
InChIKeyHDRBYLUYRKLHKS-UHFFFAOYSA-N
MW1295.62 g/mol
LogP15.77
Rot. Bonds21

About 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 158448361) has the molecular formula C74H94F4N10O6 and a molecular weight of 1295.62 g/mol. Its IUPAC name is 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID158448361
Molecular FormulaC74H94F4N10O6
Molecular Weight1295.62 g/mol
Exact Mass1294.73
IUPAC Name1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CC(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2F)CC1
InChIInChI=1S/C26H36N4O2.C25H34FN3O2.C23H24F3N3O2/c1-4-8-20(2)29-17-15-25(16-18-29)30(19-22-9-6-5-7-10-22)26(32)28-24-13-11-23(12-14-24)27-21(3)31;1-4-8-19(2)28-15-13-21(14-16-28)29(18-20-9-6-5-7-10-20)25(30)27-24-12-11-22(31-3)17-23(24)26;1-2-21(30)28-13-11-20(12-14-28)29(16-17-7-4-3-5-8-17)22(31)27-19-10-6-9-18(15-19)23(24,25)26/h5-7,9-14,20,25H,4,8,15-19H2,1-3H3,(H,27,31)(H,28,32);5-7,9-12,17,19,21H,4,8,13-16,18H2,1-3H3,(H,27,30);2-10,15,20H,1,11-14,16H2,(H,27,31)
InChIKeyHDRBYLUYRKLHKS-UHFFFAOYSA-N
XLogP15.77
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001295.62
LogP ≤ 515.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-(1-(2-(4-Benzylpiperazin-1-yl)acetyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780166
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide
CID 129105383
US11033539, Cpd. No. 4-53
CID 129105392
US11033539, Cpd. No. 4-22
CID 129105429
1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 126711161
1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 126711185
1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 126711672
1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea
CID 126711681
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-butyl-1-(4-methoxyphenyl)urea
CID 9828988
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 9915116
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 9915117
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-cyclohexyl-1-(4-methoxyphenyl)urea
CID 9959855

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 158448361) is 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is C=CC(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2F)CC1.
What is the InChIKey of 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HDRBYLUYRKLHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2.C25H34FN3O2.C23H24F3N3O2/c1-4-8-20(2)29-17-15-25(16-18-29)30(19-22-9-6-5-7-10-22)26(32)28-24-13-11-23(12-14-24)27-21(3)31;1-4-8-19(2)28-15-13-21(14-16-28)29(18-20-9-6-5-7-10-20)25(30)27-24-12-11-22(31-3)17-23(24)26;1-2-21(30)28-13-11-20(12-14-28)29(16-17-7-4-3-5-8-17)22(31)27-19-10-6-9-18(15-19)23(24,25)26/h5-7,9-14,20,25H,4,8,15-19H2,1-3H3,(H,27,31)(H,28,32);5-7,9-12,17,19,21H,4,8,13-16,18H2,1-3H3,(H,27,30);2-10,15,20H,1,11-14,16H2,(H,27,31).
What are the key properties of 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1295.62 g/mol, XLogP of 15.77, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158448361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).