1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one

C24H20Cl2F4N4O2 — CID 163196197

IUPAC1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(Cl)ccc4OC)c(Cl)cc23)[C@H](C)C1)C(F)(F)F
InChIInChI=1S/C24H20Cl2F4N4O2/c1-12-10-33(23(35)13(2)24(28,29)30)6-7-34(12)22-16-9-17(26)19(20(27)21(16)31-11-32-22)15-8-14(25)4-5-18(15)36-3/h4-5,8-9,11-12H,2,6-7,10H2,1,3H3/t12-/m1/s1
InChIKeyYNPOWLWDWOTQIZ-GFCCVEGCSA-N
MW543.35 g/mol
LogP5.91
Rot. Bonds4

About 1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one

1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 163196197) has the molecular formula C24H20Cl2F4N4O2 and a molecular weight of 543.35 g/mol. Its IUPAC name is 1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID163196197
Molecular FormulaC24H20Cl2F4N4O2
Molecular Weight543.35 g/mol
Exact Mass542.09
IUPAC Name1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(Cl)ccc4OC)c(Cl)cc23)[C@H](C)C1)C(F)(F)F
InChIInChI=1S/C24H20Cl2F4N4O2/c1-12-10-33(23(35)13(2)24(28,29)30)6-7-34(12)22-16-9-17(26)19(20(27)21(16)31-11-32-22)15-8-14(25)4-5-18(15)36-3/h4-5,8-9,11-12H,2,6-7,10H2,1,3H3/t12-/m1/s1
InChIKeyYNPOWLWDWOTQIZ-GFCCVEGCSA-N
XLogP5.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.35
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one (CID 163196197) is 1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(Cl)ccc4OC)c(Cl)cc23)[C@H](C)C1)C(F)(F)F.
What is the InChIKey of 1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is YNPOWLWDWOTQIZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H20Cl2F4N4O2/c1-12-10-33(23(35)13(2)24(28,29)30)6-7-34(12)22-16-9-17(26)19(20(27)21(16)31-11-32-22)15-8-14(25)4-5-18(15)36-3/h4-5,8-9,11-12H,2,6-7,10H2,1,3H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?
1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 543.35 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 163196197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).