4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide

C19H15ClF4N2O2 — CID 42600590

IUPAC4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)C1=CCC(F)(c2ncccc2Cl)CC1
InChIInChI=1S/C19H15ClF4N2O2/c20-15-2-1-11-25-16(15)18(21)9-7-12(8-10-18)17(27)26-13-3-5-14(6-4-13)28-19(22,23)24/h1-7,11H,8-10H2,(H,26,27)
InChIKeyZNLZVJXWHLRPJF-UHFFFAOYSA-N
MW414.79 g/mol
LogP5.55
Rot. Bonds4

About 4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide

4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide (PubChem CID 42600590) has the molecular formula C19H15ClF4N2O2 and a molecular weight of 414.79 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide
PubChem CID42600590
Molecular FormulaC19H15ClF4N2O2
Molecular Weight414.79 g/mol
Exact Mass414.08
IUPAC Name4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)C1=CCC(F)(c2ncccc2Cl)CC1
InChIInChI=1S/C19H15ClF4N2O2/c20-15-2-1-11-25-16(15)18(21)9-7-12(8-10-18)17(27)26-13-3-5-14(6-4-13)28-19(22,23)24/h1-7,11H,8-10H2,(H,26,27)
InChIKeyZNLZVJXWHLRPJF-UHFFFAOYSA-N
XLogP5.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.79
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide (CID 42600590) is 4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)C1=CCC(F)(c2ncccc2Cl)CC1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide?
The InChIKey is ZNLZVJXWHLRPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O2/c20-15-2-1-11-25-16(15)18(21)9-7-12(8-10-18)17(27)26-13-3-5-14(6-4-13)28-19(22,23)24/h1-7,11H,8-10H2,(H,26,27).
What are the key properties of 4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide?
4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide has a molecular weight of 414.79 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethoxy)phenyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 42600590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).