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

C24H21ClF3N3O2 — CID 118510644

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

(1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510644) has the molecular formula C24H21ClF3N3O2 and a molecular weight of 475.90 g/mol. Its IUPAC name is (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 118510644
• Molecular Formula: C24H21ClF3N3O2
• Molecular Weight: 475.90 g/mol
• Exact Mass: 475.13
• IUPAC Name: (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-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(-c3ccccc3)c(Cl)c2)[C@H]2CC[C@@H]1O2
• InChI: InChI=1S/C24H21ClF3N3O2/c1-31-17(12-20(30-31)24(26,27)28)21-18-9-10-19(33-18)22(21)23(32)29-14-7-8-15(16(25)11-14)13-5-3-2-4-6-13/h2-8,11-12,18-19,21-22H,9-10H2,1H3,(H,29,32)/t18-,19+,21-,22-/m0/s1
• InChIKey: NWLYGROCUIDOIK-MXNKGDRCSA-N
• XLogP: 5.66
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.90
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510644) is (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

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

The canonical SMILES for (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-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(-c3ccccc3)c(Cl)c2)[C@H]2CC[C@@H]1O2.

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

The InChIKey is NWLYGROCUIDOIK-MXNKGDRCSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2/c1-31-17(12-20(30-31)24(26,27)28)21-18-9-10-19(33-18)22(21)23(32)29-14-7-8-15(16(25)11-14)13-5-3-2-4-6-13/h2-8,11-12,18-19,21-22H,9-10H2,1H3,(H,29,32)/t18-,19+,21-,22-/m0/s1.

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

(1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 475.90 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).