N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C22H16ClF5N2O — CID 168929318

IUPACN-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=C1CC(F)=CC(c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)c(F)cc2C)=CC1Cl
InChIInChI=1S/C22H16ClF5N2O/c1-11-6-18(25)19(10-16(11)14-7-15(24)5-12(2)17(23)8-14)30-21(31)13-3-4-29-20(9-13)22(26,27)28/h3-4,6-10,17H,2,5H2,1H3,(H,30,31)
InChIKeySLSKXFPRCVPMTQ-UHFFFAOYSA-N
MW454.83 g/mol
LogP6.60
Rot. Bonds3

About N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 168929318) has the molecular formula C22H16ClF5N2O and a molecular weight of 454.83 g/mol. Its IUPAC name is N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID168929318
Molecular FormulaC22H16ClF5N2O
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC NameN-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=C1CC(F)=CC(c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)c(F)cc2C)=CC1Cl
InChIInChI=1S/C22H16ClF5N2O/c1-11-6-18(25)19(10-16(11)14-7-15(24)5-12(2)17(23)8-14)30-21(31)13-3-4-29-20(9-13)22(26,27)28/h3-4,6-10,17H,2,5H2,1H3,(H,30,31)
InChIKeySLSKXFPRCVPMTQ-UHFFFAOYSA-N
XLogP6.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.83
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide
CID 168929574
N-[5-(2-chloro-4-pyridinyl)-2-fluorophenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide;fluoromethane
CID 168930044
N-[3-(2-chloro-6-fluoro-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168929406
N-(3-bromo-4,5-difluorophenyl)-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 169024633
N-(6-methoxy-1H-indazol-5-yl)-2-(trifluoromethyl)pyridine-4-carboxamide
CID 167375608
N-[3-[3-(2-acetamido-4-pyridinyl)-1,2-dimethyl-2H-pyridin-5-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 169024674
N-[3-(2-chloro-4-methylphenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 171093850
N-[5-(5-cyano-6-methyl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130417877
N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 175174338
N-[4-(2-chloro-4-pyridinyl)-5-methyl-2-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 169024699
N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90408534
N-[4-methyl-3-[(2S)-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,3'-oxane]-8-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 175164494

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 168929318) is N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=C1CC(F)=CC(c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)c(F)cc2C)=CC1Cl.
What is the InChIKey of N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is SLSKXFPRCVPMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF5N2O/c1-11-6-18(25)19(10-16(11)14-7-15(24)5-12(2)17(23)8-14)30-21(31)13-3-4-29-20(9-13)22(26,27)28/h3-4,6-10,17H,2,5H2,1H3,(H,30,31).
What are the key properties of N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 454.83 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloro-6-fluoro-4-methylidenecyclohepta-1,6-dien-1-yl)-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 168929318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).