(2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C23H33F3N4OS — CID 93146124

About (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

(2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 93146124) has the molecular formula C23H33F3N4OS and a molecular weight of 470.61 g/mol. Its IUPAC name is (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

• Compound Name: (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
• PubChem CID: 93146124
• Molecular Formula: C23H33F3N4OS
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.23
• IUPAC Name: (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
• SMILES: CC[C@@H](C)[C@H]1NC2(CCN(C(=S)NC(C)C)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C23H33F3N4OS/c1-5-16(4)19-20(31)30(14-17-7-6-8-18(13-17)23(24,25)26)22(28-19)9-11-29(12-10-22)21(32)27-15(2)3/h6-8,13,15-16,19,28H,5,9-12,14H2,1-4H3,(H,27,32)/t16-,19-/m1/s1
• InChIKey: BYKOEOQZZGCOQN-VQIMIIECSA-N
• XLogP: 4.13
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?

The IUPAC name of (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 93146124) is (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

What is the SMILES notation for (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?

The canonical SMILES for (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CC[C@@H](C)[C@H]1NC2(CCN(C(=S)NC(C)C)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O.

What is the InChIKey of (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?

The InChIKey is BYKOEOQZZGCOQN-VQIMIIECSA-N. The full InChI is InChI=1S/C23H33F3N4OS/c1-5-16(4)19-20(31)30(14-17-7-6-8-18(13-17)23(24,25)26)22(28-19)9-11-29(12-10-22)21(32)27-15(2)3/h6-8,13,15-16,19,28H,5,9-12,14H2,1-4H3,(H,27,32)/t16-,19-/m1/s1.

What are the key properties of (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?

(2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 470.61 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 93146124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).