(3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone

C20H16ClF3N4O — CID 55544821

IUPAC(3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H16ClF3N4O/c21-14-5-3-4-13(12-14)18(29)28-10-8-27(9-11-28)17-15-6-1-2-7-16(15)25-19(26-17)20(22,23)24/h1-7,12H,8-11H2
InChIKeyCEJOLPFHFSVCJF-UHFFFAOYSA-N
MW420.82 g/mol
LogP4.26
Rot. Bonds2

About (3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone

(3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone (PubChem CID 55544821) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone
PubChem CID55544821
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC Name(3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H16ClF3N4O/c21-14-5-3-4-13(12-14)18(29)28-10-8-27(9-11-28)17-15-6-1-2-7-16(15)25-19(26-17)20(22,23)24/h1-7,12H,8-11H2
InChIKeyCEJOLPFHFSVCJF-UHFFFAOYSA-N
XLogP4.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone (CID 55544821) is (3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone?
The InChIKey is CEJOLPFHFSVCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c21-14-5-3-4-13(12-14)18(29)28-10-8-27(9-11-28)17-15-6-1-2-7-16(15)25-19(26-17)20(22,23)24/h1-7,12H,8-11H2.
What are the key properties of (3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone has a molecular weight of 420.82 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 55544821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).