(4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C19H14F7N3O2 — CID 118518830

IUPAC(4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2cccc(C(F)(F)F)c2F)C2CC[C@@H]1O2
InChIInChI=1S/C19H14F7N3O2/c1-29-10(7-13(28-29)19(24,25)26)14-11-5-6-12(31-11)15(14)17(30)27-9-4-2-3-8(16(9)20)18(21,22)23/h2-4,7,11-12H,5-6H2,1H3,(H,27,30)/t11-,12?/m0/s1
InChIKeyXLDSCEKVJKWFQR-PXYINDEMSA-N
MW449.33 g/mol
LogP4.55
Rot. Bonds3

About (4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118518830) has the molecular formula C19H14F7N3O2 and a molecular weight of 449.33 g/mol. Its IUPAC name is (4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118518830
Molecular FormulaC19H14F7N3O2
Molecular Weight449.33 g/mol
Exact Mass449.10
IUPAC Name(4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2cccc(C(F)(F)F)c2F)C2CC[C@@H]1O2
InChIInChI=1S/C19H14F7N3O2/c1-29-10(7-13(28-29)19(24,25)26)14-11-5-6-12(31-11)15(14)17(30)27-9-4-2-3-8(16(9)20)18(21,22)23/h2-4,7,11-12H,5-6H2,1H3,(H,27,30)/t11-,12?/m0/s1
InChIKeyXLDSCEKVJKWFQR-PXYINDEMSA-N
XLogP4.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510612
ethyl 4-[[(1R,4S)-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
CID 118510628
(1R,2R,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510642
(1S,4R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510672
(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510754
(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510757
(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510760
(1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510780
(1R,4S)-N-(3,4-dichlorophenyl)-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510785
N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118515738
2-ethyl-4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoic acid
CID 118515783
(2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118518828

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118518830) is (4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is Cn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2cccc(C(F)(F)F)c2F)C2CC[C@@H]1O2.
What is the InChIKey of (4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is XLDSCEKVJKWFQR-PXYINDEMSA-N. The full InChI is InChI=1S/C19H14F7N3O2/c1-29-10(7-13(28-29)19(24,25)26)14-11-5-6-12(31-11)15(14)17(30)27-9-4-2-3-8(16(9)20)18(21,22)23/h2-4,7,11-12H,5-6H2,1H3,(H,27,30)/t11-,12?/m0/s1.
What are the key properties of (4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 449.33 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118518830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).