(3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide

C26H26F4N2O4S — CID 138471599

About (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide

(3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide (PubChem CID 138471599) has the molecular formula C26H26F4N2O4S and a molecular weight of 538.56 g/mol. Its IUPAC name is (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide
• PubChem CID: 138471599
• Molecular Formula: C26H26F4N2O4S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.15
• IUPAC Name: (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide
• SMILES: CS(=O)(=O)c1cccc(C(=O)N2CC3(CCC3)[C@@H]2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)c1
• InChI: InChI=1S/C26H26F4N2O4S/c1-37(35,36)18-5-2-4-16(12-18)24(34)32-14-25(10-3-11-25)22(32)23(33)31-21(15-6-7-15)19-9-8-17(13-20(19)27)26(28,29)30/h2,4-5,8-9,12-13,15,21-22H,3,6-7,10-11,14H2,1H3,(H,31,33)/t21-,22+/m1/s1
• InChIKey: IMLWQLOJZXQJTI-YADHBBJMSA-N
• XLogP: 4.51
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide?

The IUPAC name of (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide (CID 138471599) is (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide.

What is the SMILES notation for (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide?

The canonical SMILES for (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CC3(CCC3)[C@@H]2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)c1.

What is the InChIKey of (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide?

The InChIKey is IMLWQLOJZXQJTI-YADHBBJMSA-N. The full InChI is InChI=1S/C26H26F4N2O4S/c1-37(35,36)18-5-2-4-16(12-18)24(34)32-14-25(10-3-11-25)22(32)23(33)31-21(15-6-7-15)19-9-8-17(13-20(19)27)26(28,29)30/h2,4-5,8-9,12-13,15,21-22H,3,6-7,10-11,14H2,1H3,(H,31,33)/t21-,22+/m1/s1.

What are the key properties of (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide?

(3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide is sourced from PubChem (CID 138471599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).