N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide

C36H52ClF2N5O4 — CID 140550952

About N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide

N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide (PubChem CID 140550952) has the molecular formula C36H52ClF2N5O4 and a molecular weight of 692.29 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide
• PubChem CID: 140550952
• Molecular Formula: C36H52ClF2N5O4
• Molecular Weight: 692.29 g/mol
• Exact Mass: 691.37
• IUPAC Name: N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide
• SMILES: CN1CCN(C(=O)[C@@H]2C[C@H](N(C(=O)C3CCCO3)C3CCC(F)(F)CC3)CN2C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C36H52ClF2N5O4/c1-35(2,3)42-22-28(24-7-9-25(37)10-8-24)29(23-42)32(45)43-21-27(20-30(43)33(46)41-17-15-40(4)16-18-41)44(34(47)31-6-5-19-48-31)26-11-13-36(38,39)14-12-26/h7-10,26-31H,5-6,11-23H2,1-4H3/t27-,28-,29+,30-,31?/m0/s1
• InChIKey: GNIIRIRCRDECPT-SJXZDAAPSA-N
• XLogP: 4.48
• TPSA: 76.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.29
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide?

The IUPAC name of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide (CID 140550952) is N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide.

What is the SMILES notation for N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide?

The canonical SMILES for N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide is CN1CCN(C(=O)[C@@H]2C[C@H](N(C(=O)C3CCCO3)C3CCC(F)(F)CC3)CN2C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)CC1.

What is the InChIKey of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide?

The InChIKey is GNIIRIRCRDECPT-SJXZDAAPSA-N. The full InChI is InChI=1S/C36H52ClF2N5O4/c1-35(2,3)42-22-28(24-7-9-25(37)10-8-24)29(23-42)32(45)43-21-27(20-30(43)33(46)41-17-15-40(4)16-18-41)44(34(47)31-6-5-19-48-31)26-11-13-36(38,39)14-12-26/h7-10,26-31H,5-6,11-23H2,1-4H3/t27-,28-,29+,30-,31?/m0/s1.

What are the key properties of N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide?

N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide has a molecular weight of 692.29 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide is sourced from PubChem (CID 140550952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).