2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide

C22H15ClF5N5O2 — CID 175554042

IUPAC2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCOC1(F)CC(C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)=C(Cl)C=C1c1ccc(F)cc1
InChIInChI=1S/C22H15ClF5N5O2/c1-35-21(25)10-15(18(23)9-16(21)12-2-4-13(24)5-3-12)20(34)32-14-8-17(22(26,27)28)19(29-11-14)33-30-6-7-31-33/h2-9,11H,10H2,1H3,(H,32,34)
InChIKeyDLGNEZBZJVTYEY-UHFFFAOYSA-N
MW511.84 g/mol
LogP5.05
Rot. Bonds5

About 2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide

2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 175554042) has the molecular formula C22H15ClF5N5O2 and a molecular weight of 511.84 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID175554042
Molecular FormulaC22H15ClF5N5O2
Molecular Weight511.84 g/mol
Exact Mass511.08
IUPAC Name2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCOC1(F)CC(C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)=C(Cl)C=C1c1ccc(F)cc1
InChIInChI=1S/C22H15ClF5N5O2/c1-35-21(25)10-15(18(23)9-16(21)12-2-4-13(24)5-3-12)20(34)32-14-8-17(22(26,27)28)19(29-11-14)33-30-6-7-31-33/h2-9,11H,10H2,1H3,(H,32,34)
InChIKeyDLGNEZBZJVTYEY-UHFFFAOYSA-N
XLogP5.05
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluorophenyl)-5-(2-hydroxypropan-2-yl)cyclohexa-1,3-diene-1-carboxamide
CID 175554016
2-chloro-4-(2-chloro-4-fluorophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166462944
4-(2-fluoro-6-methylphenyl)-2-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166463215
2-methyl-4,5-diphenyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 167302284
2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166463101
2-chloro-4-(2-chloro-4-fluorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 166462993
2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166463032
1-(2-chloro-4-fluoro-3-methylphenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285087
3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 170688004
(5R)-11-chloro-3,3-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600113
4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
CID 168891293
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 174832381

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide (CID 175554042) is 2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide is COC1(F)CC(C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)=C(Cl)C=C1c1ccc(F)cc1.
What is the InChIKey of 2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is DLGNEZBZJVTYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF5N5O2/c1-35-21(25)10-15(18(23)9-16(21)12-2-4-13(24)5-3-12)20(34)32-14-8-17(22(26,27)28)19(29-11-14)33-30-6-7-31-33/h2-9,11H,10H2,1H3,(H,32,34).
What are the key properties of 2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide?
2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 511.84 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(4-fluorophenyl)-5-methoxy-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 175554042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).