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

C21H19ClF3N3O2 — CID 90750811

IUPACN-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H19ClF3N3O2/c22-16-3-1-2-4-17(16)26-19(29)28-11-9-20(10-12-28)13-18(27-30-20)14-5-7-15(8-6-14)21(23,24)25/h1-8,13,27H,9-12H2,(H,26,29)
InChIKeyXZPGUWNCTMBSRN-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.30
Rot. Bonds2

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

N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90750811) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90750811
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC NameN-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H19ClF3N3O2/c22-16-3-1-2-4-17(16)26-19(29)28-11-9-20(10-12-28)13-18(27-30-20)14-5-7-15(8-6-14)21(23,24)25/h1-8,13,27H,9-12H2,(H,26,29)
InChIKeyXZPGUWNCTMBSRN-UHFFFAOYSA-N
XLogP5.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 1312155
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CID 6464249
4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide
CID 1102247
3-(2-Chlorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
CID 6625876
Tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate
CID 127043326
1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide
CID 155564454
4-Benzyl-piperidine-1-carboxylic acid (2-chloro-phenyl)-amide
CID 57880846
1-Benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711696
4-(2-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3843333
N-(2-Chlorophenyl)-4-{3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-YL}piperidine-1-carboxamide
CID 53098459
N-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1079406
1-(1-Benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 3852614

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90750811) is N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is O=C(Nc1ccccc1Cl)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1.
What is the InChIKey of N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is XZPGUWNCTMBSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c22-16-3-1-2-4-17(16)26-19(29)28-11-9-20(10-12-28)13-18(27-30-20)14-5-7-15(8-6-14)21(23,24)25/h1-8,13,27H,9-12H2,(H,26,29).
What are the key properties of N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90750811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).