3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide

C26H23F3N4O2 — CID 42632886

IUPAC3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3cnc(C(F)(F)F)nc3)cc(C3=NOC4(CCC4)C3)c2)cc1
InChIInChI=1S/C26H23F3N4O2/c1-16-3-5-18(6-4-16)19-9-20(22-12-25(35-33-22)7-2-8-25)11-21(10-19)23(34)30-13-17-14-31-24(32-15-17)26(27,28)29/h3-6,9-11,14-15H,2,7-8,12-13H2,1H3,(H,30,34)
InChIKeyBCMSVUBZDXOCET-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.45
Rot. Bonds5

About 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide

3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide (PubChem CID 42632886) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
PubChem CID42632886
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3cnc(C(F)(F)F)nc3)cc(C3=NOC4(CCC4)C3)c2)cc1
InChIInChI=1S/C26H23F3N4O2/c1-16-3-5-18(6-4-16)19-9-20(22-12-25(35-33-22)7-2-8-25)11-21(10-19)23(34)30-13-17-14-31-24(32-15-17)26(27,28)29/h3-6,9-11,14-15H,2,7-8,12-13H2,1H3,(H,30,34)
InChIKeyBCMSVUBZDXOCET-UHFFFAOYSA-N
XLogP5.45
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide
CID 42632720
3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 59539601
1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one
CID 118476289
N-[(2-methylpyrimidin-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]benzamide
CID 58188235
3-(2-methoxyethoxy)-5-(4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]benzamide
CID 58188149
3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 42632743
[3-(4-methylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]phenyl]methanesulfinate
CID 174733775
3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 121397360
3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
CID 24819562
3-(4-hydroxyoxolan-3-yl)oxy-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143859768
3-N,3-N-dimethyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,3-dicarboxamide
CID 58188040
3-benzamido-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
CID 24978966

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The IUPAC name of 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide (CID 42632886) is 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide.
What is the SMILES notation for 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The canonical SMILES for 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide is Cc1ccc(-c2cc(C(=O)NCc3cnc(C(F)(F)F)nc3)cc(C3=NOC4(CCC4)C3)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The InChIKey is BCMSVUBZDXOCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-16-3-5-18(6-4-16)19-9-20(22-12-25(35-33-22)7-2-8-25)11-21(10-19)23(34)30-13-17-14-31-24(32-15-17)26(27,28)29/h3-6,9-11,14-15H,2,7-8,12-13H2,1H3,(H,30,34).
What are the key properties of 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide has a molecular weight of 480.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide is sourced from PubChem (CID 42632886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).