2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide

C27H32ClF3N4O3 — CID 134439279

About 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 134439279) has the molecular formula C27H32ClF3N4O3 and a molecular weight of 553.03 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 134439279
• Molecular Formula: C27H32ClF3N4O3
• Molecular Weight: 553.03 g/mol
• Exact Mass: 552.21
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC([C@H]3C[C@H]3CN(C)C(=O)[C@](O)(c3ccccc3)C(F)(F)F)CC2)nc1Cl
• InChI: InChI=1S/C27H32ClF3N4O3/c1-33(2)24(36)20-9-10-22(32-23(20)28)35-13-11-17(12-14-35)21-15-18(21)16-34(3)25(37)26(38,27(29,30)31)19-7-5-4-6-8-19/h4-10,17-18,21,38H,11-16H2,1-3H3/t18-,21+,26+/m0/s1
• InChIKey: DYDHPODZYXIELL-CNDUHNDJSA-N
• XLogP: 4.20
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide (CID 134439279) is 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC([C@H]3C[C@H]3CN(C)C(=O)[C@](O)(c3ccccc3)C(F)(F)F)CC2)nc1Cl.

What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is DYDHPODZYXIELL-CNDUHNDJSA-N. The full InChI is InChI=1S/C27H32ClF3N4O3/c1-33(2)24(36)20-9-10-22(32-23(20)28)35-13-11-17(12-14-35)21-15-18(21)16-34(3)25(37)26(38,27(29,30)31)19-7-5-4-6-8-19/h4-10,17-18,21,38H,11-16H2,1-3H3/t18-,21+,26+/m0/s1.

What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide?

2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 553.03 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-6-[4-[(1R,2R)-2-[[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]methyl]cyclopropyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134439279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).