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

C32H46ClF2N3O2 — CID 91030465

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

N-[(3S)-1-[(3R)-1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide (PubChem CID 91030465) has the molecular formula C32H46ClF2N3O2 and a molecular weight of 578.19 g/mol. Its IUPAC name is N-[(3S)-1-[(3R)-1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(3R)-1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide
• PubChem CID: 91030465
• Molecular Formula: C32H46ClF2N3O2
• Molecular Weight: 578.19 g/mol
• Exact Mass: 577.32
• IUPAC Name: N-[(3S)-1-[(3R)-1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide
• SMILES: CC1(C)CCC(N(C(=O)C(C)(C)C(F)F)[C@H]2CCN(C(=O)C3=CN(C(C)(C)C)C[C@@H]3c3ccc(Cl)cc3)C2)CC1
• InChI: InChI=1S/C32H46ClF2N3O2/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/t24-,25+/m0/s1
• InChIKey: OPUURRFKVQFECA-LOSJGSFVSA-N
• XLogP: 7.11
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.19
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-[(3R)-1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide (CID 91030465) is N-[(3S)-1-[(3R)-1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[(3S)-1-[(3R)-1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide is CC1(C)CCC(N(C(=O)C(C)(C)C(F)F)[C@H]2CCN(C(=O)C3=CN(C(C)(C)C)C[C@@H]3c3ccc(Cl)cc3)C2)CC1.

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

The InChIKey is OPUURRFKVQFECA-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H46ClF2N3O2/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/t24-,25+/m0/s1.

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

N-[(3S)-1-[(3R)-1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide has a molecular weight of 578.19 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(3R)-1-tert-butyl-3-(4-chlorophenyl)-2,3-dihydropyrrole-4-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3,3-difluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 91030465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).