2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide

C29H38ClF3N4O3 — CID 134437614

IUPAC2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCOc1cccc([C@@H](C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C(C)C)c(Cl)n3)CC2)C(F)(F)F)c1
InChIInChI=1S/C29H38ClF3N4O3/c1-19(2)36(4)27(38)23-11-12-24(34-26(23)30)37-16-13-20(14-17-37)8-7-15-35(3)28(39)25(29(31,32)33)21-9-6-10-22(18-21)40-5/h6,9-12,18-20,25H,7-8,13-17H2,1-5H3/t25-/m0/s1
InChIKeyBAMSZABHHVGLNM-VWLOTQADSA-N
MW583.10 g/mol
LogP6.03
Rot. Bonds10

About 2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide

2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 134437614) has the molecular formula C29H38ClF3N4O3 and a molecular weight of 583.10 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide
PubChem CID134437614
Molecular FormulaC29H38ClF3N4O3
Molecular Weight583.10 g/mol
Exact Mass582.26
IUPAC Name2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide
SMILESCOc1cccc([C@@H](C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C(C)C)c(Cl)n3)CC2)C(F)(F)F)c1
InChIInChI=1S/C29H38ClF3N4O3/c1-19(2)36(4)27(38)23-11-12-24(34-26(23)30)37-16-13-20(14-17-37)8-7-15-35(3)28(39)25(29(31,32)33)21-9-6-10-22(18-21)40-5/h6,9-12,18-20,25H,7-8,13-17H2,1-5H3/t25-/m0/s1
InChIKeyBAMSZABHHVGLNM-VWLOTQADSA-N
XLogP6.03
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.10
LogP ≤ 56.03
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-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide (CID 134437614) is 2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide is COc1cccc([C@@H](C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C(C)C)c(Cl)n3)CC2)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is BAMSZABHHVGLNM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38ClF3N4O3/c1-19(2)36(4)27(38)23-11-12-24(34-26(23)30)37-16-13-20(14-17-37)8-7-15-35(3)28(39)25(29(31,32)33)21-9-6-10-22(18-21)40-5/h6,9-12,18-20,25H,7-8,13-17H2,1-5H3/t25-/m0/s1.
What are the key properties of 2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide?
2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 583.10 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 134437614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).