2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C25H28Cl3F3N4O3 — CID 142321356

IUPAC2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCNC(=O)[C@](O)(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C25H28Cl3F3N4O3/c1-34(2)22(36)19-5-6-20(33-21(19)28)35-10-7-15(8-11-35)4-3-9-32-23(37)24(38,25(29,30)31)16-12-17(26)14-18(27)13-16/h5-6,12-15,38H,3-4,7-11H2,1-2H3,(H,32,37)/t24-/m1/s1
InChIKeyWHXWFLSJVAACQM-XMMPIXPASA-N
MW595.88 g/mol
LogP5.31
Rot. Bonds8

About 2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 142321356) has the molecular formula C25H28Cl3F3N4O3 and a molecular weight of 595.88 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID142321356
Molecular FormulaC25H28Cl3F3N4O3
Molecular Weight595.88 g/mol
Exact Mass594.12
IUPAC Name2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCNC(=O)[C@](O)(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C25H28Cl3F3N4O3/c1-34(2)22(36)19-5-6-20(33-21(19)28)35-10-7-15(8-11-35)4-3-9-32-23(37)24(38,25(29,30)31)16-12-17(26)14-18(27)13-16/h5-6,12-15,38H,3-4,7-11H2,1-2H3,(H,32,37)/t24-/m1/s1
InChIKeyWHXWFLSJVAACQM-XMMPIXPASA-N
XLogP5.31
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.88
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 142321356) is 2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CCCNC(=O)[C@](O)(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)nc1Cl.
What is the InChIKey of 2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is WHXWFLSJVAACQM-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28Cl3F3N4O3/c1-34(2)22(36)19-5-6-20(33-21(19)28)35-10-7-15(8-11-35)4-3-9-32-23(37)24(38,25(29,30)31)16-12-17(26)14-18(27)13-16/h5-6,12-15,38H,3-4,7-11H2,1-2H3,(H,32,37)/t24-/m1/s1.
What are the key properties of 2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 595.88 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 142321356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).