8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide

C25H26ClF3N4O5 — CID 16665567

IUPAC8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide
SMILESCOc1ccc(CNC(=O)C2=NOC3(CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)C2)cc1OC
InChIInChI=1S/C25H26ClF3N4O5/c1-36-20-6-3-15(11-21(20)37-2)14-30-22(34)19-13-24(38-32-19)7-9-33(10-8-24)23(35)31-16-4-5-18(26)17(12-16)25(27,28)29/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyPGFDVAVTGVQQNP-UHFFFAOYSA-N
MW554.95 g/mol
LogP4.84
Rot. Bonds6

About 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide

8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide (PubChem CID 16665567) has the molecular formula C25H26ClF3N4O5 and a molecular weight of 554.95 g/mol. Its IUPAC name is 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide
PubChem CID16665567
Molecular FormulaC25H26ClF3N4O5
Molecular Weight554.95 g/mol
Exact Mass554.15
IUPAC Name8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide
SMILESCOc1ccc(CNC(=O)C2=NOC3(CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)C2)cc1OC
InChIInChI=1S/C25H26ClF3N4O5/c1-36-20-6-3-15(11-21(20)37-2)14-30-22(34)19-13-24(38-32-19)7-9-33(10-8-24)23(35)31-16-4-5-18(26)17(12-16)25(27,28)29/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyPGFDVAVTGVQQNP-UHFFFAOYSA-N
XLogP4.84
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.95
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide?
The IUPAC name of 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide (CID 16665567) is 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide?
The canonical SMILES for 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide is COc1ccc(CNC(=O)C2=NOC3(CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)C2)cc1OC.
What is the InChIKey of 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide?
The InChIKey is PGFDVAVTGVQQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O5/c1-36-20-6-3-15(11-21(20)37-2)14-30-22(34)19-13-24(38-32-19)7-9-33(10-8-24)23(35)31-16-4-5-18(26)17(12-16)25(27,28)29/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide?
8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide has a molecular weight of 554.95 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide is sourced from PubChem (CID 16665567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).