2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C29H37ClF2N4O4 — CID 129197049

IUPAC2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1cccc([C@@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)F)c1
InChIInChI=1S/C29H37ClF2N4O4/c1-34(2)26(37)23-7-8-24(33-25(23)30)35-13-9-19(10-14-35)17-20-11-15-36(16-12-20)28(38)29(39,27(31)32)21-5-4-6-22(18-21)40-3/h4-8,18-20,27,39H,9-17H2,1-3H3/t29-/m0/s1
InChIKeyXJMNOMIDOUHBBQ-LJAQVGFWSA-N
MW579.09 g/mol
LogP4.44
Rot. Bonds8

About 2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 129197049) has the molecular formula C29H37ClF2N4O4 and a molecular weight of 579.09 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID129197049
Molecular FormulaC29H37ClF2N4O4
Molecular Weight579.09 g/mol
Exact Mass578.25
IUPAC Name2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1cccc([C@@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)F)c1
InChIInChI=1S/C29H37ClF2N4O4/c1-34(2)26(37)23-7-8-24(33-25(23)30)35-13-9-19(10-14-35)17-20-11-15-36(16-12-20)28(38)29(39,27(31)32)21-5-4-6-22(18-21)40-3/h4-8,18-20,27,39H,9-17H2,1-3H3/t29-/m0/s1
InChIKeyXJMNOMIDOUHBBQ-LJAQVGFWSA-N
XLogP4.44
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.09
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 129197049) is 2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is COc1cccc([C@@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)F)c1.
What is the InChIKey of 2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is XJMNOMIDOUHBBQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37ClF2N4O4/c1-34(2)26(37)23-7-8-24(33-25(23)30)35-13-9-19(10-14-35)17-20-11-15-36(16-12-20)28(38)29(39,27(31)32)21-5-4-6-22(18-21)40-3/h4-8,18-20,27,39H,9-17H2,1-3H3/t29-/m0/s1.
What are the key properties of 2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 579.09 g/mol, XLogP of 4.44, 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)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 129197049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).