3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C27H32F3N5O3 — CID 42766548

About 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 42766548) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 42766548
• Molecular Formula: C27H32F3N5O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.25
• IUPAC Name: 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: CCC(C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C1=O
• InChI: InChI=1S/C27H32F3N5O3/c1-3-19(2)31-23(36)17-34-18-35(22-7-5-4-6-8-22)26(24(34)37)13-15-33(16-14-26)25(38)32-21-11-9-20(10-12-21)27(28,29)30/h4-12,19H,3,13-18H2,1-2H3,(H,31,36)(H,32,38)
• InChIKey: NKWORGQOHVYINO-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 42766548) is 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CCC(C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C1=O.

What is the InChIKey of 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is NKWORGQOHVYINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-3-19(2)31-23(36)17-34-18-35(22-7-5-4-6-8-22)26(24(34)37)13-15-33(16-14-26)25(38)32-21-11-9-20(10-12-21)27(28,29)30/h4-12,19H,3,13-18H2,1-2H3,(H,31,36)(H,32,38).

What are the key properties of 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 42766548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).