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

C23H22ClF3N4O3 — CID 91562666

IUPAC3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)ON1
InChIInChI=1S/C23H22ClF3N4O3/c24-17-5-1-15(2-6-17)14-28-20(32)19-13-22(34-30-19)9-11-31(12-10-22)21(33)29-18-7-3-16(4-8-18)23(25,26)27/h1-8,13,30H,9-12,14H2,(H,28,32)(H,29,33)
InChIKeyUGSSARVETKNBEU-UHFFFAOYSA-N
MW494.90 g/mol
LogP4.46
Rot. Bonds4

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

3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide (PubChem CID 91562666) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
PubChem CID91562666
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC Name3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)ON1
InChIInChI=1S/C23H22ClF3N4O3/c24-17-5-1-15(2-6-17)14-28-20(32)19-13-22(34-30-19)9-11-31(12-10-22)21(33)29-18-7-3-16(4-8-18)23(25,26)27/h1-8,13,30H,9-12,14H2,(H,28,32)(H,29,33)
InChIKeyUGSSARVETKNBEU-UHFFFAOYSA-N
XLogP4.46
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide
CID 9551255
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529154
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 44529162
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 44529165
4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 44529251
4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 44529381
4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 44529602
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533643
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533646
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533650
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533653
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide
CID 44533656

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide (CID 91562666) is 3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide is O=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)ON1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The InChIKey is UGSSARVETKNBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c24-17-5-1-15(2-6-17)14-28-20(32)19-13-22(34-30-19)9-11-31(12-10-22)21(33)29-18-7-3-16(4-8-18)23(25,26)27/h1-8,13,30H,9-12,14H2,(H,28,32)(H,29,33).
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide has a molecular weight of 494.90 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide is sourced from PubChem (CID 91562666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).