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

C22H21ClF3N3O3 — CID 91209047

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 91209047) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
• PubChem CID: 91209047
• Molecular Formula: C22H21ClF3N3O3
• Molecular Weight: 467.88 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
• SMILES: COc1cccc(C2=CC3(CCN(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)ON2)c1
• InChI: InChI=1S/C22H21ClF3N3O3/c1-31-16-4-2-3-14(11-16)19-13-21(32-28-19)7-9-29(10-8-21)20(30)27-18-12-15(22(24,25)26)5-6-17(18)23/h2-6,11-13,28H,7-10H2,1H3,(H,27,30)
• InChIKey: CGHGAJNAFJUPQO-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.88
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 91209047) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

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

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is COc1cccc(C2=CC3(CCN(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)ON2)c1.

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

The InChIKey is CGHGAJNAFJUPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c1-31-16-4-2-3-14(11-16)19-13-21(32-28-19)7-9-29(10-8-21)20(30)27-18-12-15(22(24,25)26)5-6-17(18)23/h2-6,11-13,28H,7-10H2,1H3,(H,27,30).

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 467.88 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 91209047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).