2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C27H35ClF2N4O3 — CID 142324954

IUPAC2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1cccc([C@@H](C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)F)c1
InChIInChI=1S/C27H35ClF2N4O3/c1-32(2)26(35)21-10-11-22(31-24(21)28)34-15-12-18(13-16-34)7-6-14-33(3)27(36)23(25(29)30)19-8-5-9-20(17-19)37-4/h5,8-11,17-18,23,25H,6-7,12-16H2,1-4H3/t23-/m1/s1
InChIKeyLHGFOSZABHFKQB-HSZRJFAPSA-N
MW537.05 g/mol
LogP4.95
Rot. Bonds10

About 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 142324954) has the molecular formula C27H35ClF2N4O3 and a molecular weight of 537.05 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID142324954
Molecular FormulaC27H35ClF2N4O3
Molecular Weight537.05 g/mol
Exact Mass536.24
IUPAC Name2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1cccc([C@@H](C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)F)c1
InChIInChI=1S/C27H35ClF2N4O3/c1-32(2)26(35)21-10-11-22(31-24(21)28)34-15-12-18(13-16-34)7-6-14-33(3)27(36)23(25(29)30)19-8-5-9-20(17-19)37-4/h5,8-11,17-18,23,25H,6-7,12-16H2,1-4H3/t23-/m1/s1
InChIKeyLHGFOSZABHFKQB-HSZRJFAPSA-N
XLogP4.95
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.05
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 142324954) is 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is COc1cccc([C@@H](C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)F)c1.
What is the InChIKey of 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is LHGFOSZABHFKQB-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35ClF2N4O3/c1-32(2)26(35)21-10-11-22(31-24(21)28)34-15-12-18(13-16-34)7-6-14-33(3)27(36)23(25(29)30)19-8-5-9-20(17-19)37-4/h5,8-11,17-18,23,25H,6-7,12-16H2,1-4H3/t23-/m1/s1.
What are the key properties of 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 537.05 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-(3-methoxyphenyl)propanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 142324954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).