N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide

C33H45ClF2N4O2 — CID 10008775

About N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide

N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide (PubChem CID 10008775) has the molecular formula C33H45ClF2N4O2 and a molecular weight of 603.20 g/mol. Its IUPAC name is N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide
• PubChem CID: 10008775
• Molecular Formula: C33H45ClF2N4O2
• Molecular Weight: 603.20 g/mol
• Exact Mass: 602.32
• IUPAC Name: N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide
• SMILES: CC(=O)N(C(C)C)C(C)c1cc(Cl)c(C)cc1N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C33H45ClF2N4O2/c1-20(2)40(23(5)41)22(4)26-17-29(34)21(3)15-31(26)37-11-13-38(14-12-37)32(42)28-19-39(33(6,7)8)18-27(28)25-10-9-24(35)16-30(25)36/h9-10,15-17,20,22,27-28H,11-14,18-19H2,1-8H3/t22?,27-,28+/m0/s1
• InChIKey: WRUDNFMVVSKXAH-LPRJAOSGSA-N
• XLogP: 6.41
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.20
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide?

The IUPAC name of N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide (CID 10008775) is N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide.

What is the SMILES notation for N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide?

The canonical SMILES for N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide is CC(=O)N(C(C)C)C(C)c1cc(Cl)c(C)cc1N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.

What is the InChIKey of N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide?

The InChIKey is WRUDNFMVVSKXAH-LPRJAOSGSA-N. The full InChI is InChI=1S/C33H45ClF2N4O2/c1-20(2)40(23(5)41)22(4)26-17-29(34)21(3)15-31(26)37-11-13-38(14-12-37)32(42)28-19-39(33(6,7)8)18-27(28)25-10-9-24(35)16-30(25)36/h9-10,15-17,20,22,27-28H,11-14,18-19H2,1-8H3/t22?,27-,28+/m0/s1.

What are the key properties of N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide?

N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide has a molecular weight of 603.20 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 10008775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).