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

C20H17ClF2N4O — CID 56575442

IUPAC(3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2nc(C(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H17ClF2N4O/c21-14-5-3-4-13(12-14)20(28)27-10-8-26(9-11-27)19-15-6-1-2-7-16(15)24-18(25-19)17(22)23/h1-7,12,17H,8-11H2
InChIKeyBDYIXASAPJWSRG-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.18
Rot. Bonds3

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

(3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone (PubChem CID 56575442) has the molecular formula C20H17ClF2N4O and a molecular weight of 402.83 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone
PubChem CID56575442
Molecular FormulaC20H17ClF2N4O
Molecular Weight402.83 g/mol
Exact Mass402.11
IUPAC Name(3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(c2nc(C(F)F)nc3ccccc23)CC1
InChIInChI=1S/C20H17ClF2N4O/c21-14-5-3-4-13(12-14)20(28)27-10-8-26(9-11-27)19-15-6-1-2-7-16(15)24-18(25-19)17(22)23/h1-7,12,17H,8-11H2
InChIKeyBDYIXASAPJWSRG-UHFFFAOYSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.18
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-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone (CID 56575442) is (3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCN(c2nc(C(F)F)nc3ccccc23)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone?
The InChIKey is BDYIXASAPJWSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O/c21-14-5-3-4-13(12-14)20(28)27-10-8-26(9-11-27)19-15-6-1-2-7-16(15)24-18(25-19)17(22)23/h1-7,12,17H,8-11H2.
What are the key properties of (3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone has a molecular weight of 402.83 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 56575442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).