N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

C31H31ClF6N4O3 — CID 11239232

About N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 11239232) has the molecular formula C31H31ClF6N4O3 and a molecular weight of 657.06 g/mol. Its IUPAC name is N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• PubChem CID: 11239232
• Molecular Formula: C31H31ClF6N4O3
• Molecular Weight: 657.06 g/mol
• Exact Mass: 656.20
• IUPAC Name: N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• SMILES: CC(=O)NC1CC(CO)N(c2cc(-c3ccccc3Cl)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)C1
• InChI: InChI=1S/C31H31ClF6N4O3/c1-17(44)40-21-12-22(16-43)42(15-21)27-13-24(23-7-5-6-8-25(23)32)26(14-39-27)41(4)28(45)29(2,3)18-9-19(30(33,34)35)11-20(10-18)31(36,37)38/h5-11,13-14,21-22,43H,12,15-16H2,1-4H3,(H,40,44)
• InChIKey: NOFLTIYVXNXEOB-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.06
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The IUPAC name of N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 11239232) is N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CC(=O)NC1CC(CO)N(c2cc(-c3ccccc3Cl)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)C1.

What is the InChIKey of N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The InChIKey is NOFLTIYVXNXEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF6N4O3/c1-17(44)40-21-12-22(16-43)42(15-21)27-13-24(23-7-5-6-8-25(23)32)26(14-39-27)41(4)28(45)29(2,3)18-9-19(30(33,34)35)11-20(10-18)31(36,37)38/h5-11,13-14,21-22,43H,12,15-16H2,1-4H3,(H,40,44).

What are the key properties of N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 657.06 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11239232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).