3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

C25H27ClF3N3O2 — CID 69317695

About 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 69317695) has the molecular formula C25H27ClF3N3O2 and a molecular weight of 493.96 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
• PubChem CID: 69317695
• Molecular Formula: C25H27ClF3N3O2
• Molecular Weight: 493.96 g/mol
• Exact Mass: 493.17
• IUPAC Name: 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
• SMILES: CC(C)(C)c1ccc(C2=NOC3(CCN(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)C2)cc1
• InChI: InChI=1S/C25H27ClF3N3O2/c1-23(2,3)17-6-4-16(5-7-17)21-15-24(34-31-21)10-12-32(13-11-24)22(33)30-20-14-18(25(27,28)29)8-9-19(20)26/h4-9,14H,10-13,15H2,1-3H3,(H,30,33)
• InChIKey: YADCGVYTLRXGIR-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.96
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The IUPAC name of 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 69317695) is 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The canonical SMILES for 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is CC(C)(C)c1ccc(C2=NOC3(CCN(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)C2)cc1.

What is the InChIKey of 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The InChIKey is YADCGVYTLRXGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O2/c1-23(2,3)17-6-4-16(5-7-17)21-15-24(34-31-21)10-12-32(13-11-24)22(33)30-20-14-18(25(27,28)29)8-9-19(20)26/h4-9,14H,10-13,15H2,1-3H3,(H,30,33).

What are the key properties of 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 493.96 g/mol, XLogP of 6.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 69317695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).