6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline

C23H18ClF3N2 — CID 54757711

IUPAC6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF3N2/c1-15-28-21-11-10-19(24)13-20(21)22(17-7-3-2-4-8-17)29(15)14-16-6-5-9-18(12-16)23(25,26)27/h2-13,22H,14H2,1H3
InChIKeySELVWNQMRSZBJI-UHFFFAOYSA-N
MW414.86 g/mol
LogP7.01
Rot. Bonds3

About 6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline

6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline (PubChem CID 54757711) has the molecular formula C23H18ClF3N2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline.

Molecular Properties

Compound Name6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline
PubChem CID54757711
Molecular FormulaC23H18ClF3N2
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF3N2/c1-15-28-21-11-10-19(24)13-20(21)22(17-7-3-2-4-8-17)29(15)14-16-6-5-9-18(12-16)23(25,26)27/h2-13,22H,14H2,1H3
InChIKeySELVWNQMRSZBJI-UHFFFAOYSA-N
XLogP7.01
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline?
The IUPAC name of 6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline (CID 54757711) is 6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline.
What is the SMILES notation for 6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline?
The canonical SMILES for 6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline is CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline?
The InChIKey is SELVWNQMRSZBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2/c1-15-28-21-11-10-19(24)13-20(21)22(17-7-3-2-4-8-17)29(15)14-16-6-5-9-18(12-16)23(25,26)27/h2-13,22H,14H2,1H3.
What are the key properties of 6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline?
6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline has a molecular weight of 414.86 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazoline is sourced from PubChem (CID 54757711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).