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

C19H16F7N3O2 — CID 140793440

IUPACN-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C1C2CCC(O2)C1C(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C19H16F7N3O2/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/h2-4,7,11-12,14-15H,5-6H2,1H3,(H,27,30)
InChIKeyDGEKGDKWPJXAQV-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.50
Rot. Bonds3

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

N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 140793440) has the molecular formula C19H16F7N3O2 and a molecular weight of 451.34 g/mol. Its IUPAC name is N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID140793440
Molecular FormulaC19H16F7N3O2
Molecular Weight451.34 g/mol
Exact Mass451.11
IUPAC NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C1C2CCC(O2)C1C(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C19H16F7N3O2/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/h2-4,7,11-12,14-15H,5-6H2,1H3,(H,27,30)
InChIKeyDGEKGDKWPJXAQV-UHFFFAOYSA-N
XLogP4.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.50
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
(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
(1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510644
(1R,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510646
(1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510654
(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510695
ethyl 4-[[(1R,2R,3R,4S)-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 118510704
(1R,2R,3R,4S)-N-(3-chloro-4-phenylphenyl)-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510710
(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
ethyl 4-[[(1S,2S,3R,4S)-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 118510756
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 140793440) is N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1nc(C(F)(F)F)cc1C1C2CCC(O2)C1C(=O)Nc1cccc(C(F)(F)F)c1F.
What is the InChIKey of N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DGEKGDKWPJXAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F7N3O2/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/h2-4,7,11-12,14-15H,5-6H2,1H3,(H,27,30).
What are the key properties of N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 451.34 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 140793440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).