(1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C24H20F5N3O2 — CID 118510780

About (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510780) has the molecular formula C24H20F5N3O2 and a molecular weight of 477.43 g/mol. Its IUPAC name is (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 118510780
• Molecular Formula: C24H20F5N3O2
• Molecular Weight: 477.43 g/mol
• Exact Mass: 477.15
• IUPAC Name: (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: Cn1nc(C(F)(F)F)cc1[C@@H]1[C@H](C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@H]2CC[C@@H]1O2
• InChI: InChI=1S/C24H20F5N3O2/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/h2-7,10-11,18-19,21-22H,8-9H2,1H3,(H,30,33)/t18-,19+,21-,22+/m0/s1
• InChIKey: BJJLVUWODRHRMY-YUVXSKOASA-N
• XLogP: 5.28
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.43
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510780) is (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1nc(C(F)(F)F)cc1[C@@H]1[C@H](C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@H]2CC[C@@H]1O2.

What is the InChIKey of (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is BJJLVUWODRHRMY-YUVXSKOASA-N. The full InChI is InChI=1S/C24H20F5N3O2/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/h2-7,10-11,18-19,21-22H,8-9H2,1H3,(H,30,33)/t18-,19+,21-,22+/m0/s1.

What are the key properties of (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

(1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 477.43 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).