6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

C30H22Cl2F3N3 — CID 118916214

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESCC(Nc1ncnc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H22Cl2F3N3/c1-18(19-2-9-23(10-3-19)30(33,34)35)38-29-26-16-22(8-15-27(26)36-17-37-29)28(20-4-11-24(31)12-5-20)21-6-13-25(32)14-7-21/h2-18,28H,1H3,(H,36,37,38)
InChIKeyMOYLIINMPZLTNF-UHFFFAOYSA-N
MW552.43 g/mol
LogP9.31
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 118916214) has the molecular formula C30H22Cl2F3N3 and a molecular weight of 552.43 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
PubChem CID118916214
Molecular FormulaC30H22Cl2F3N3
Molecular Weight552.43 g/mol
Exact Mass551.11
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESCC(Nc1ncnc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H22Cl2F3N3/c1-18(19-2-9-23(10-3-19)30(33,34)35)38-29-26-16-22(8-15-27(26)36-17-37-29)28(20-4-11-24(31)12-5-20)21-6-13-25(32)14-7-21/h2-18,28H,1H3,(H,36,37,38)
InChIKeyMOYLIINMPZLTNF-UHFFFAOYSA-N
XLogP9.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(6,7-Difluoro-quinazolin-4-YL)-(1-methyl-2,2-diphenyl-ethyl)-amine
CID 5496989
1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,4-diamine
CID 10115841
3-[4-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)butyl]guanidine
CID 22667956
Aminoquinazoline, 18
CID 24863671
N-(2-aminoethyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 25190632
6-(3-Chlorophenyl)quinazolin-4-Amine
CID 72705109
N-[(4-chlorophenyl)methyl]quinazolin-4-amine
CID 5328014
7-chloro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 1490539
(3-{[2-(4-Chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine
CID 1591101
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 12084393
N-(4-aminobutyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12084396
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12093949

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (CID 118916214) is 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is CC(Nc1ncnc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is MOYLIINMPZLTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F3N3/c1-18(19-2-9-23(10-3-19)30(33,34)35)38-29-26-16-22(8-15-27(26)36-17-37-29)28(20-4-11-24(31)12-5-20)21-6-13-25(32)14-7-21/h2-18,28H,1H3,(H,36,37,38).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 552.43 g/mol, XLogP of 9.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 118916214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).