[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate

C30H32Cl2F3N5O3 — CID 90191328

About [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate

[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 90191328) has the molecular formula C30H32Cl2F3N5O3 and a molecular weight of 638.52 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 90191328
• Molecular Formula: C30H32Cl2F3N5O3
• Molecular Weight: 638.52 g/mol
• Exact Mass: 637.18
• IUPAC Name: [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate
• SMILES: N#Cc1ccc(N2CCC(C(=O)N3C[C@@H](NC(=O)OC4CCC(C(F)(F)F)CC4)[C@H](c4ccc(Cl)c(Cl)c4)C3)CC2)nc1
• InChI: InChI=1S/C30H32Cl2F3N5O3/c31-24-7-2-20(13-25(24)32)23-16-40(17-26(23)38-29(42)43-22-5-3-21(4-6-22)30(33,34)35)28(41)19-9-11-39(12-10-19)27-8-1-18(14-36)15-37-27/h1-2,7-8,13,15,19,21-23,26H,3-6,9-12,16-17H2,(H,38,42)/t21?,22?,23-,26+/m0/s1
• InChIKey: DFSXVODNRMZADE-KCRWFKQWSA-N
• XLogP: 6.32
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.52
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate (CID 90191328) is [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate.

What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate is N#Cc1ccc(N2CCC(C(=O)N3C[C@@H](NC(=O)OC4CCC(C(F)(F)F)CC4)[C@H](c4ccc(Cl)c(Cl)c4)C3)CC2)nc1.

What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate?

The InChIKey is DFSXVODNRMZADE-KCRWFKQWSA-N. The full InChI is InChI=1S/C30H32Cl2F3N5O3/c31-24-7-2-20(13-25(24)32)23-16-40(17-26(23)38-29(42)43-22-5-3-21(4-6-22)30(33,34)35)28(41)19-9-11-39(12-10-19)27-8-1-18(14-36)15-37-27/h1-2,7-8,13,15,19,21-23,26H,3-6,9-12,16-17H2,(H,38,42)/t21?,22?,23-,26+/m0/s1.

What are the key properties of [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate?

[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 638.52 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90191328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).