N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride

C32H47Cl2F2N3O2 — CID 66971250

About N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride

N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride (PubChem CID 66971250) has the molecular formula C32H47Cl2F2N3O2 and a molecular weight of 614.65 g/mol. Its IUPAC name is N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride
• PubChem CID: 66971250
• Molecular Formula: C32H47Cl2F2N3O2
• Molecular Weight: 614.65 g/mol
• Exact Mass: 613.30
• IUPAC Name: N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride
• SMILES: CC1(C)CCC(N(C(=O)C(C)(C)C(F)F)[C@H]2CCN(C(=O)C3=CN(C(C)(C)C)CC3c3ccc(Cl)cc3)C2)CC1.Cl
• InChI: InChI=1S/C32H46ClF2N3O2.ClH/c1-30(2,3)37-19-25(21-8-10-22(33)11-9-21)26(20-37)27(39)36-17-14-24(18-36)38(29(40)32(6,7)28(34)35)23-12-15-31(4,5)16-13-23;/h8-11,20,23-25,28H,12-19H2,1-7H3;1H/t24-,25?;/m0./s1
• InChIKey: NDRPZARFTOQIQW-PQHVFQCZSA-N
• XLogP: 7.53
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride?

The IUPAC name of N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride (CID 66971250) is N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride.

What is the SMILES notation for N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride?

The canonical SMILES for N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride is CC1(C)CCC(N(C(=O)C(C)(C)C(F)F)[C@H]2CCN(C(=O)C3=CN(C(C)(C)C)CC3c3ccc(Cl)cc3)C2)CC1.Cl.

What is the InChIKey of N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride?

The InChIKey is NDRPZARFTOQIQW-PQHVFQCZSA-N. The full InChI is InChI=1S/C32H46ClF2N3O2.ClH/c1-30(2,3)37-19-25(21-8-10-22(33)11-9-21)26(20-37)27(39)36-17-14-24(18-36)38(29(40)32(6,7)28(34)35)23-12-15-31(4,5)16-13-23;/h8-11,20,23-25,28H,12-19H2,1-7H3;1H/t24-,25?;/m0./s1.

What are the key properties of N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride?

N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride has a molecular weight of 614.65 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide;hydrochloride is sourced from PubChem (CID 66971250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).