2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C31H38ClF3N4O4 — CID 129197124

About 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 129197124) has the molecular formula C31H38ClF3N4O4 and a molecular weight of 623.12 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 129197124
• Molecular Formula: C31H38ClF3N4O4
• Molecular Weight: 623.12 g/mol
• Exact Mass: 622.25
• IUPAC Name: 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4cccc(OC5CC5)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C31H38ClF3N4O4/c1-37(2)28(40)25-8-9-26(36-27(25)32)38-14-10-20(11-15-38)18-21-12-16-39(17-13-21)29(41)30(42,31(33,34)35)22-4-3-5-24(19-22)43-23-6-7-23/h3-5,8-9,19-21,23,42H,6-7,10-18H2,1-2H3/t30-/m1/s1
• InChIKey: ABADJQDYZSCDQP-SSEXGKCCSA-N
• XLogP: 5.27
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.12
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 129197124) is 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4cccc(OC5CC5)c4)C(F)(F)F)CC3)CC2)nc1Cl.

What is the InChIKey of 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is ABADJQDYZSCDQP-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H38ClF3N4O4/c1-37(2)28(40)25-8-9-26(36-27(25)32)38-14-10-20(11-15-38)18-21-12-16-39(17-13-21)29(41)30(42,31(33,34)35)22-4-3-5-24(19-22)43-23-6-7-23/h3-5,8-9,19-21,23,42H,6-7,10-18H2,1-2H3/t30-/m1/s1.

What are the key properties of 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 623.12 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[[1-[(2R)-2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 129197124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).