1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea

C31H35F7N4O4 — CID 73265455

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 73265455) has the molecular formula C31H35F7N4O4 and a molecular weight of 660.63 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea
• PubChem CID: 73265455
• Molecular Formula: C31H35F7N4O4
• Molecular Weight: 660.63 g/mol
• Exact Mass: 660.25
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea
• SMILES: CN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCN(C(=O)C(C)(C)O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H35F7N4O4/c1-29(2,46)27(44)41-11-9-19(10-12-41)26(43)42-16-24(18-5-7-22(32)8-6-18)25(17-42)40(4)28(45)39(3)23-14-20(30(33,34)35)13-21(15-23)31(36,37)38/h5-8,13-15,19,24-25,46H,9-12,16-17H2,1-4H3/t24-,25+/m0/s1
• InChIKey: GNFGMQJCVYXXRO-LOSJGSFVSA-N
• XLogP: 5.36
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea (CID 73265455) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCN(C(=O)C(C)(C)O)CC2)C[C@H]1c1ccc(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-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?

The InChIKey is GNFGMQJCVYXXRO-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H35F7N4O4/c1-29(2,46)27(44)41-11-9-19(10-12-41)26(43)42-16-24(18-5-7-22(32)8-6-18)25(17-42)40(4)28(45)39(3)23-14-20(30(33,34)35)13-21(15-23)31(36,37)38/h5-8,13-15,19,24-25,46H,9-12,16-17H2,1-4H3/t24-,25+/m0/s1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 660.63 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 73265455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).