8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine

C23H18F5N7 — CID 19744182

IUPAC8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine
SMILESFC(F)(F)c1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C23H18F5N7/c24-22(25)11-3-6-17-18(22)30-21(23(26,27)28)31-19(17)29-12-13-7-9-14(10-8-13)15-4-1-2-5-16(15)20-32-34-35-33-20/h1-2,4-5,7-10H,3,6,11-12H2,(H,29,30,31)(H,32,33,34,35)
InChIKeyOEIWXNBXBNAHEV-UHFFFAOYSA-N
MW487.44 g/mol
LogP5.38
Rot. Bonds5

About 8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine

8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine (PubChem CID 19744182) has the molecular formula C23H18F5N7 and a molecular weight of 487.44 g/mol. Its IUPAC name is 8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine.

Molecular Properties

Compound Name8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine
PubChem CID19744182
Molecular FormulaC23H18F5N7
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Name8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine
SMILESFC(F)(F)c1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C23H18F5N7/c24-22(25)11-3-6-17-18(22)30-21(23(26,27)28)31-19(17)29-12-13-7-9-14(10-8-13)15-4-1-2-5-16(15)20-32-34-35-33-20/h1-2,4-5,7-10H,3,6,11-12H2,(H,29,30,31)(H,32,33,34,35)
InChIKeyOEIWXNBXBNAHEV-UHFFFAOYSA-N
XLogP5.38
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 70340213
CID 70340213
CID 67885779
CID 67885779
N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-amine
CID 19787149
6-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 19779318
5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 19009708
CID 67751380
CID 67751380
methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate
CID 54557698
2-chloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 19742796
N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 162576723
2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydroquinoline;hydrochloride
CID 141100265
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]quinoline-6-carboxylic acid
CID 54345927

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine?
The IUPAC name of 8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine (CID 19744182) is 8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine.
What is the SMILES notation for 8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine?
The canonical SMILES for 8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine is FC(F)(F)c1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)C(F)(F)CCC2.
What is the InChIKey of 8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine?
The InChIKey is OEIWXNBXBNAHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N7/c24-22(25)11-3-6-17-18(22)30-21(23(26,27)28)31-19(17)29-12-13-7-9-14(10-8-13)15-4-1-2-5-16(15)20-32-34-35-33-20/h1-2,4-5,7-10H,3,6,11-12H2,(H,29,30,31)(H,32,33,34,35).
What are the key properties of 8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine?
8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine has a molecular weight of 487.44 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine is sourced from PubChem (CID 19744182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).