N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C33H34F3N3O4 — CID 11478872

About N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11478872) has the molecular formula C33H34F3N3O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11478872
• Molecular Formula: C33H34F3N3O4
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.25
• IUPAC Name: N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=Cc1ccccc1-c1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
• InChI: InChI=1S/C33H34F3N3O4/c34-33(35,36)26-6-3-5-23(18-26)31(42)37-19-30(41)39-17-14-28(20-39)38-27-12-15-32(43,16-13-27)25-10-8-22(9-11-25)29-7-2-1-4-24(29)21-40/h1-11,18,21,27-28,38,43H,12-17,19-20H2,(H,37,42)/t27?,28-,32?/m0/s1
• InChIKey: KDFLNFNNVMZZNS-PFOYYZJDSA-N
• XLogP: 4.94
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11478872) is N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=Cc1ccccc1-c1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1.

What is the InChIKey of N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is KDFLNFNNVMZZNS-PFOYYZJDSA-N. The full InChI is InChI=1S/C33H34F3N3O4/c34-33(35,36)26-6-3-5-23(18-26)31(42)37-19-30(41)39-17-14-28(20-39)38-27-12-15-32(43,16-13-27)25-10-8-22(9-11-25)29-7-2-1-4-24(29)21-40/h1-11,18,21,27-28,38,43H,12-17,19-20H2,(H,37,42)/t27?,28-,32?/m0/s1.

What are the key properties of N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 593.65 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11478872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).