2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide

C27H25ClF6N2O — CID 142983647

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide
SMILESCCC(C)(C(=O)N(C)c1cnc(Cl)cc1-c1cccc(C)c1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25ClF6N2O/c1-6-25(4,17-10-18(26(29,30)31)12-19(11-17)27(32,33)34)24(37)36(5)22-14-35-23(28)13-21(22)20-9-7-8-15(2)16(20)3/h7-14H,6H2,1-5H3
InChIKeyHHXCCLPJRCFFKM-UHFFFAOYSA-N
MW542.95 g/mol
LogP8.39
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide (PubChem CID 142983647) has the molecular formula C27H25ClF6N2O and a molecular weight of 542.95 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide
PubChem CID142983647
Molecular FormulaC27H25ClF6N2O
Molecular Weight542.95 g/mol
Exact Mass542.16
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide
SMILESCCC(C)(C(=O)N(C)c1cnc(Cl)cc1-c1cccc(C)c1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25ClF6N2O/c1-6-25(4,17-10-18(26(29,30)31)12-19(11-17)27(32,33)34)24(37)36(5)22-14-35-23(28)13-21(22)20-9-7-8-15(2)16(20)3/h7-14H,6H2,1-5H3
InChIKeyHHXCCLPJRCFFKM-UHFFFAOYSA-N
XLogP8.39
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.95
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide (CID 142983647) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide is CCC(C)(C(=O)N(C)c1cnc(Cl)cc1-c1cccc(C)c1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide?
The InChIKey is HHXCCLPJRCFFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF6N2O/c1-6-25(4,17-10-18(26(29,30)31)12-19(11-17)27(32,33)34)24(37)36(5)22-14-35-23(28)13-21(22)20-9-7-8-15(2)16(20)3/h7-14H,6H2,1-5H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide has a molecular weight of 542.95 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide is sourced from PubChem (CID 142983647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).