8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine

C26H20F7N5 — CID 87554298

IUPAC8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCc1cnc(-c2ccc(Nc3ncc4c(n3)C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC4)cc2F)[nH]1
InChIInChI=1S/C26H20F7N5/c1-13-11-34-23(36-13)20-6-5-18(10-21(20)27)37-24-35-12-14-3-2-4-19(22(14)38-24)15-7-16(25(28,29)30)9-17(8-15)26(31,32)33/h5-12,19H,2-4H2,1H3,(H,34,36)(H,35,37,38)
InChIKeySNTCEUKWQSOVCS-UHFFFAOYSA-N
MW535.47 g/mol
LogP7.56
Rot. Bonds4

About 8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine

8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 87554298) has the molecular formula C26H20F7N5 and a molecular weight of 535.47 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID87554298
Molecular FormulaC26H20F7N5
Molecular Weight535.47 g/mol
Exact Mass535.16
IUPAC Name8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCc1cnc(-c2ccc(Nc3ncc4c(n3)C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC4)cc2F)[nH]1
InChIInChI=1S/C26H20F7N5/c1-13-11-34-23(36-13)20-6-5-18(10-21(20)27)37-24-35-12-14-3-2-4-19(22(14)38-24)15-7-16(25(28,29)30)9-17(8-15)26(31,32)33/h5-12,19H,2-4H2,1H3,(H,34,36)(H,35,37,38)
InChIKeySNTCEUKWQSOVCS-UHFFFAOYSA-N
XLogP7.56
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine (CID 87554298) is 8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine is Cc1cnc(-c2ccc(Nc3ncc4c(n3)C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC4)cc2F)[nH]1.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is SNTCEUKWQSOVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F7N5/c1-13-11-34-23(36-13)20-6-5-18(10-21(20)27)37-24-35-12-14-3-2-4-19(22(14)38-24)15-7-16(25(28,29)30)9-17(8-15)26(31,32)33/h5-12,19H,2-4H2,1H3,(H,34,36)(H,35,37,38).
What are the key properties of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine?
8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 535.47 g/mol, XLogP of 7.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)phenyl]-N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 87554298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).