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

C21H18Cl2F3N3O2 — CID 91099403

IUPAC3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C21H18Cl2F3N3O2/c22-15-4-1-13(2-5-15)18-12-20(31-28-18)7-9-29(10-8-20)19(30)27-17-11-14(21(24,25)26)3-6-16(17)23/h1-6,11-12,28H,7-10H2,(H,27,30)
InChIKeyUTYNAOPFSAMNLG-UHFFFAOYSA-N
MW472.29 g/mol
LogP5.95
Rot. Bonds2

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

3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 91099403) has the molecular formula C21H18Cl2F3N3O2 and a molecular weight of 472.29 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID91099403
Molecular FormulaC21H18Cl2F3N3O2
Molecular Weight472.29 g/mol
Exact Mass471.07
IUPAC Name3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C21H18Cl2F3N3O2/c22-15-4-1-13(2-5-15)18-12-20(31-28-18)7-9-29(10-8-20)19(30)27-17-11-14(21(24,25)26)3-6-16(17)23/h1-6,11-12,28H,7-10H2,(H,27,30)
InChIKeyUTYNAOPFSAMNLG-UHFFFAOYSA-N
XLogP5.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.29
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 91099403) is 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is UTYNAOPFSAMNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O2/c22-15-4-1-13(2-5-15)18-12-20(31-28-18)7-9-29(10-8-20)19(30)27-17-11-14(21(24,25)26)3-6-16(17)23/h1-6,11-12,28H,7-10H2,(H,27,30).
What are the key properties of 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 472.29 g/mol, XLogP of 5.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 91099403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).