(1S,4S)-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

C24H18F5N3O2 — CID 118510760

IUPAC(1S,4S)-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
SMILESCn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C24H18F5N3O2/c1-32-17(11-20(31-32)24(27,28)29)21-18-8-9-19(34-18)22(21)23(33)30-12-6-7-14(16(26)10-12)13-4-2-3-5-15(13)25/h2-7,10-11,18-19H,8-9H2,1H3,(H,30,33)/t18-,19-/m0/s1
InChIKeyCKJKCIHRWGCDIW-OALUTQOASA-N
MW475.42 g/mol
LogP5.34
Rot. Bonds4

About (1S,4S)-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

(1S,4S)-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 (PubChem CID 118510760) has the molecular formula C24H18F5N3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is (1S,4S)-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.

Molecular Properties

Compound Name(1S,4S)-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
PubChem CID118510760
Molecular FormulaC24H18F5N3O2
Molecular Weight475.42 g/mol
Exact Mass475.13
IUPAC Name(1S,4S)-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
SMILESCn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C24H18F5N3O2/c1-32-17(11-20(31-32)24(27,28)29)21-18-8-9-19(34-18)22(21)23(33)30-12-6-7-14(16(26)10-12)13-4-2-3-5-15(13)25/h2-7,10-11,18-19H,8-9H2,1H3,(H,30,33)/t18-,19-/m0/s1
InChIKeyCKJKCIHRWGCDIW-OALUTQOASA-N
XLogP5.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-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?
The IUPAC name of (1S,4S)-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 118510760) is (1S,4S)-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.
What is the SMILES notation for (1S,4S)-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?
The canonical SMILES for (1S,4S)-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 is Cn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,4S)-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?
The InChIKey is CKJKCIHRWGCDIW-OALUTQOASA-N. The full InChI is InChI=1S/C24H18F5N3O2/c1-32-17(11-20(31-32)24(27,28)29)21-18-8-9-19(34-18)22(21)23(33)30-12-6-7-14(16(26)10-12)13-4-2-3-5-15(13)25/h2-7,10-11,18-19H,8-9H2,1H3,(H,30,33)/t18-,19-/m0/s1.
What are the key properties of (1S,4S)-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?
(1S,4S)-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 has a molecular weight of 475.42 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-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 is sourced from PubChem (CID 118510760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).