(3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

C24H26F3N3O3 — CID 93136672

About (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

(3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 93136672) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93136672
• Molecular Formula: C24H26F3N3O3
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.19
• IUPAC Name: (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
• SMILES: CC1CCC2(CC1)OC[C@@H](C(=O)NCc1cccnc1)N2C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O3/c1-16-8-10-23(11-9-16)30(22(32)18-6-2-3-7-19(18)24(25,26)27)20(15-33-23)21(31)29-14-17-5-4-12-28-13-17/h2-7,12-13,16,20H,8-11,14-15H2,1H3,(H,29,31)/t16?,20-,23?/m0/s1
• InChIKey: GCYXNKDPXJKFIX-UKAYHFCDSA-N
• XLogP: 4.16
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 93136672) is (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is CC1CCC2(CC1)OC[C@@H](C(=O)NCc1cccnc1)N2C(=O)c1ccccc1C(F)(F)F.

What is the InChIKey of (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is GCYXNKDPXJKFIX-UKAYHFCDSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-16-8-10-23(11-9-16)30(22(32)18-6-2-3-7-19(18)24(25,26)27)20(15-33-23)21(31)29-14-17-5-4-12-28-13-17/h2-7,12-13,16,20H,8-11,14-15H2,1H3,(H,29,31)/t16?,20-,23?/m0/s1.

What are the key properties of (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?

(3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93136672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).