N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H37F3N4O3 — CID 174643282

About N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 174643282) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 174643282
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(CCCCc3ccccn3)CC2)C1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H37F3N4O3/c30-29(31,32)22-7-5-6-21(18-22)27(38)34-19-26(37)36-17-12-25(20-36)35-24-10-14-28(39,15-11-24)13-3-1-8-23-9-2-4-16-33-23/h2,4-7,9,16,18,24-25,35,39H,1,3,8,10-15,17,19-20H2,(H,34,38)/t24?,25-,28?/m0/s1
• InChIKey: YFSAYKPFIMVSIG-WRDKWTGGSA-N
• XLogP: 4.11
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 174643282) is N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(CCCCc3ccccn3)CC2)C1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is YFSAYKPFIMVSIG-WRDKWTGGSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c30-29(31,32)22-7-5-6-21(18-22)27(38)34-19-26(37)36-17-12-25(20-36)35-24-10-14-28(39,15-11-24)13-3-1-8-23-9-2-4-16-33-23/h2,4-7,9,16,18,24-25,35,39H,1,3,8,10-15,17,19-20H2,(H,34,38)/t24?,25-,28?/m0/s1.

What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 546.63 g/mol, XLogP of 4.11, 10 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-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 174643282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).