1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

C34H37F9N4O3 — CID 123164268

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)C1CN(C(=O)C2CCC(C(=O)N3CCC(F)(F)CC3)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H37F9N4O3/c1-44(26-16-23(33(38,39)40)15-24(17-26)34(41,42)43)31(50)45(2)28-19-47(18-27(28)20-7-9-25(35)10-8-20)30(49)22-5-3-21(4-6-22)29(48)46-13-11-32(36,37)12-14-46/h7-10,15-17,21-22,27-28H,3-6,11-14,18-19H2,1-2H3
InChIKeyQKUZYXGDNQERFU-UHFFFAOYSA-N
MW720.68 g/mol
LogP7.41
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 123164268) has the molecular formula C34H37F9N4O3 and a molecular weight of 720.68 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID123164268
Molecular FormulaC34H37F9N4O3
Molecular Weight720.68 g/mol
Exact Mass720.27
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)C1CN(C(=O)C2CCC(C(=O)N3CCC(F)(F)CC3)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H37F9N4O3/c1-44(26-16-23(33(38,39)40)15-24(17-26)34(41,42)43)31(50)45(2)28-19-47(18-27(28)20-7-9-25(35)10-8-20)30(49)22-5-3-21(4-6-22)29(48)46-13-11-32(36,37)12-14-46/h7-10,15-17,21-22,27-28H,3-6,11-14,18-19H2,1-2H3
InChIKeyQKUZYXGDNQERFU-UHFFFAOYSA-N
XLogP7.41
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.68
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655892
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123876134
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87318339
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87317701
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123477714
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123740372
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123244021
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-[[ethyl(methyl)carbamoyl]amino]cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123699565
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655688
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dihydroxythiane-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 87319295
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(4-fluoropiperidine-4-carbonyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655840

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 123164268) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)C1CN(C(=O)C2CCC(C(=O)N3CCC(F)(F)CC3)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is QKUZYXGDNQERFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F9N4O3/c1-44(26-16-23(33(38,39)40)15-24(17-26)34(41,42)43)31(50)45(2)28-19-47(18-27(28)20-7-9-25(35)10-8-20)30(49)22-5-3-21(4-6-22)29(48)46-13-11-32(36,37)12-14-46/h7-10,15-17,21-22,27-28H,3-6,11-14,18-19H2,1-2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 720.68 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 123164268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).