7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide

C32H41ClF3N3O3 — CID 155072671

About 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide

7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 155072671) has the molecular formula C32H41ClF3N3O3 and a molecular weight of 608.15 g/mol. Its IUPAC name is 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide
• PubChem CID: 155072671
• Molecular Formula: C32H41ClF3N3O3
• Molecular Weight: 608.15 g/mol
• Exact Mass: 607.28
• IUPAC Name: 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide
• SMILES: CC(C)N(C)C(=O)C1=CC=C(N2CCCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)C=CC1Cl
• InChI: InChI=1S/C32H41ClF3N3O3/c1-22(2)37(3)29(40)27-13-11-26(12-14-28(27)33)38-18-7-8-23(15-19-38)24-16-20-39(21-17-24)30(41)31(42,32(34,35)36)25-9-5-4-6-10-25/h4-6,9-14,22-24,28,42H,7-8,15-21H2,1-3H3/t23?,28?,31-/m1/s1
• InChIKey: PUQNVWGSQPHVRF-SGAJGPLNSA-N
• XLogP: 5.63
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.15
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide?

The IUPAC name of 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide (CID 155072671) is 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide.

What is the SMILES notation for 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide?

The canonical SMILES for 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide is CC(C)N(C)C(=O)C1=CC=C(N2CCCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)C=CC1Cl.

What is the InChIKey of 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide?

The InChIKey is PUQNVWGSQPHVRF-SGAJGPLNSA-N. The full InChI is InChI=1S/C32H41ClF3N3O3/c1-22(2)37(3)29(40)27-13-11-26(12-14-28(27)33)38-18-7-8-23(15-19-38)24-16-20-39(21-17-24)30(41)31(42,32(34,35)36)25-9-5-4-6-10-25/h4-6,9-14,22-24,28,42H,7-8,15-21H2,1-3H3/t23?,28?,31-/m1/s1.

What are the key properties of 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide?

7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 608.15 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-methyl-N-propan-2-yl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azepan-1-yl]cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 155072671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).