3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile

C24H19F3N4O3 — CID 166658283

IUPAC3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)34-18-7-5-15(6-8-18)14-33-19-10-16(12-28)9-17(11-19)30-23-29-13-20-21(31-23)3-1-2-4-22(20)32/h5-11,13H,1-4,14H2,(H,29,30,31)
InChIKeySRSRAIWIIMIWHP-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.48
Rot. Bonds6

About 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile

3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile (PubChem CID 166658283) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile
PubChem CID166658283
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)34-18-7-5-15(6-8-18)14-33-19-10-16(12-28)9-17(11-19)30-23-29-13-20-21(31-23)3-1-2-4-22(20)32/h5-11,13H,1-4,14H2,(H,29,30,31)
InChIKeySRSRAIWIIMIWHP-UHFFFAOYSA-N
XLogP5.48
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile 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

2-(3-methoxyanilino)-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 178321879
3-[2-[3-(1,1,2,2-Tetrafluoroethoxy)anilino]pyrimidin-4-yl]benzamide
CID 19966999
4-[2-[3-[3-(Trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide
CID 22142551
N-(3-cyano-5-(pyrimidin-5-yloxy)phenyl)-3-Fluorobenzamide
CID 52913683
3-cyano-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337628
N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(1,1-difluoroethyl)benzamide
CID 58337751
4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396910
N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-4-ylpyridin-2-yl)oxybenzamide
CID 58397302
N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-(trifluoromethyl)benzamide
CID 89730161
1-[3-[[2-(3-Ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 139565429
1-[3-[[5-Fluoro-2-(3-propoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 164034121
3-[(4-Fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 166658286

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile?
The IUPAC name of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile (CID 166658283) is 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile.
What is the SMILES notation for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile?
The canonical SMILES for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile is N#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile?
The InChIKey is SRSRAIWIIMIWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c25-24(26,27)34-18-7-5-15(6-8-18)14-33-19-10-16(12-28)9-17(11-19)30-23-29-13-20-21(31-23)3-1-2-4-22(20)32/h5-11,13H,1-4,14H2,(H,29,30,31).
What are the key properties of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile?
3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile has a molecular weight of 468.44 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile is sourced from PubChem (CID 166658283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).