1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

C29H31F7N4O3 — CID 87318292

IUPAC1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
SMILESCC(=O)N1CCC(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C29H31F7N4O3/c1-17(41)39-10-8-19(9-11-39)26(42)40-15-24(18-4-6-22(30)7-5-18)25(16-40)38(3)27(43)37(2)23-13-20(28(31,32)33)12-21(14-23)29(34,35)36/h4-7,12-14,19,24-25H,8-11,15-16H2,1-3H3/t24-,25+/m1/s1
InChIKeyCAHGELRDKXVTKA-RPBOFIJWSA-N
MW616.58 g/mol
LogP5.60
Rot. Bonds4

About 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea (PubChem CID 87318292) has the molecular formula C29H31F7N4O3 and a molecular weight of 616.58 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
PubChem CID87318292
Molecular FormulaC29H31F7N4O3
Molecular Weight616.58 g/mol
Exact Mass616.23
IUPAC Name1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
SMILESCC(=O)N1CCC(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C29H31F7N4O3/c1-17(41)39-10-8-19(9-11-39)26(42)40-15-24(18-4-6-22(30)7-5-18)25(16-40)38(3)27(43)37(2)23-13-20(28(31,32)33)12-21(14-23)29(34,35)36/h4-7,12-14,19,24-25H,8-11,15-16H2,1-3H3/t24-,25+/m1/s1
InChIKeyCAHGELRDKXVTKA-RPBOFIJWSA-N
XLogP5.60
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.58
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?
The IUPAC name of 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea (CID 87318292) is 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?
The canonical SMILES for 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea is CC(=O)N1CCC(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?
The InChIKey is CAHGELRDKXVTKA-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H31F7N4O3/c1-17(41)39-10-8-19(9-11-39)26(42)40-15-24(18-4-6-22(30)7-5-18)25(16-40)38(3)27(43)37(2)23-13-20(28(31,32)33)12-21(14-23)29(34,35)36/h4-7,12-14,19,24-25H,8-11,15-16H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?
1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea has a molecular weight of 616.58 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea is sourced from PubChem (CID 87318292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).