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

C30H40ClF3N4O3 — CID 134439317

IUPAC2-chloro-N-methyl-6-[3-methyl-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)CC2C)C(F)(F)F)c1
InChIInChI=1S/C30H40ClF3N4O3/c1-19(2)37(5)28(39)24-12-13-25(35-27(24)31)38-16-14-21(20(3)18-38)10-8-15-36(4)29(40)26(30(32,33)34)22-9-7-11-23(17-22)41-6/h7,9,11-13,17,19-21,26H,8,10,14-16,18H2,1-6H3/t20?,21?,26-/m0/s1
InChIKeyJACZOIRLZBXBRQ-NSOLWDIASA-N
MW597.12 g/mol
LogP6.27
Rot. Bonds10

About 2-chloro-N-methyl-6-[3-methyl-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-[3-methyl-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 134439317) has the molecular formula C30H40ClF3N4O3 and a molecular weight of 597.12 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[3-methyl-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-[3-methyl-4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide
PubChem CID134439317
Molecular FormulaC30H40ClF3N4O3
Molecular Weight597.12 g/mol
Exact Mass596.27
IUPAC Name2-chloro-N-methyl-6-[3-methyl-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)CC2C)C(F)(F)F)c1
InChIInChI=1S/C30H40ClF3N4O3/c1-19(2)37(5)28(39)24-12-13-25(35-27(24)31)38-16-14-21(20(3)18-38)10-8-15-36(4)29(40)26(30(32,33)34)22-9-7-11-23(17-22)41-6/h7,9,11-13,17,19-21,26H,8,10,14-16,18H2,1-6H3/t20?,21?,26-/m0/s1
InChIKeyJACZOIRLZBXBRQ-NSOLWDIASA-N
XLogP6.27
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.12
LogP ≤ 56.27
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-[3-methyl-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-[3-methyl-4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylpyridine-3-carboxamide (CID 134439317) is 2-chloro-N-methyl-6-[3-methyl-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-[3-methyl-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-[3-methyl-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)CC2C)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-methyl-6-[3-methyl-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 JACZOIRLZBXBRQ-NSOLWDIASA-N. The full InChI is InChI=1S/C30H40ClF3N4O3/c1-19(2)37(5)28(39)24-12-13-25(35-27(24)31)38-16-14-21(20(3)18-38)10-8-15-36(4)29(40)26(30(32,33)34)22-9-7-11-23(17-22)41-6/h7,9,11-13,17,19-21,26H,8,10,14-16,18H2,1-6H3/t20?,21?,26-/m0/s1.
What are the key properties of 2-chloro-N-methyl-6-[3-methyl-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-[3-methyl-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 597.12 g/mol, XLogP of 6.27, 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-[3-methyl-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 134439317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).