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

C27H34ClF3N4O3 — CID 134439315

IUPAC2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCOc1cccc([C@@H](C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1
InChIInChI=1S/C27H34ClF3N4O3/c1-33(2)25(36)21-10-11-22(32-24(21)28)35-15-12-18(13-16-35)7-6-14-34(3)26(37)23(27(29,30)31)19-8-5-9-20(17-19)38-4/h5,8-11,17-18,23H,6-7,12-16H2,1-4H3/t23-/m0/s1
InChIKeyUYQFVZAVNHUTHU-QHCPKHFHSA-N
MW555.04 g/mol
LogP5.25
Rot. Bonds9

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

2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 134439315) has the molecular formula C27H34ClF3N4O3 and a molecular weight of 555.04 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID134439315
Molecular FormulaC27H34ClF3N4O3
Molecular Weight555.04 g/mol
Exact Mass554.23
IUPAC Name2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCOc1cccc([C@@H](C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1
InChIInChI=1S/C27H34ClF3N4O3/c1-33(2)25(36)21-10-11-22(32-24(21)28)35-15-12-18(13-16-35)7-6-14-34(3)26(37)23(27(29,30)31)19-8-5-9-20(17-19)38-4/h5,8-11,17-18,23H,6-7,12-16H2,1-4H3/t23-/m0/s1
InChIKeyUYQFVZAVNHUTHU-QHCPKHFHSA-N
XLogP5.25
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.04
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (CID 134439315) is 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is COc1cccc([C@@H](C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is UYQFVZAVNHUTHU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34ClF3N4O3/c1-33(2)25(36)21-10-11-22(32-24(21)28)35-15-12-18(13-16-35)7-6-14-34(3)26(37)23(27(29,30)31)19-8-5-9-20(17-19)38-4/h5,8-11,17-18,23H,6-7,12-16H2,1-4H3/t23-/m0/s1.
What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 555.04 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134439315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).