N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide

C27H34F3N5O3 — CID 163985652

About N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 163985652) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 163985652
• Molecular Formula: C27H34F3N5O3
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide
• SMILES: [H]/N=C(\CNC(=O)c1cccc(C(F)(F)F)c1)N1C[C@@H](NC2CCC(O)(c3ccccn3)CC2)C[C@H]1COC
• InChI: InChI=1S/C27H34F3N5O3/c1-38-17-22-14-21(34-20-8-10-26(37,11-9-20)23-7-2-3-12-32-23)16-35(22)24(31)15-33-25(36)18-5-4-6-19(13-18)27(28,29)30/h2-7,12-13,20-22,31,34,37H,8-11,14-17H2,1H3,(H,33,36)/b31-24+/t20?,21-,22-,26?/m0/s1
• InChIKey: IASMCIOEFWHXSX-JYQHVNDASA-N
• XLogP: 3.32
• TPSA: 110.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide (CID 163985652) is N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide is [H]/N=C(\CNC(=O)c1cccc(C(F)(F)F)c1)N1C[C@@H](NC2CCC(O)(c3ccccn3)CC2)C[C@H]1COC.

What is the InChIKey of N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is IASMCIOEFWHXSX-JYQHVNDASA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-38-17-22-14-21(34-20-8-10-26(37,11-9-20)23-7-2-3-12-32-23)16-35(22)24(31)15-33-25(36)18-5-4-6-19(13-18)27(28,29)30/h2-7,12-13,20-22,31,34,37H,8-11,14-17H2,1H3,(H,33,36)/b31-24+/t20?,21-,22-,26?/m0/s1.

What are the key properties of N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 163985652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).