1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C27H20ClF4N5O2 — CID 146546955

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCn1cnc(N2Cc3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc3N(Cc3c(F)cccc3Cl)C2=O)c1
InChIInChI=1S/C27H20ClF4N5O2/c1-35-13-25(34-14-35)37-11-16-6-5-15(26(38)33-10-18-22(31)8-17(29)9-23(18)32)7-24(16)36(27(37)39)12-19-20(28)3-2-4-21(19)30/h2-9,13-14H,10-12H2,1H3,(H,33,38)
InChIKeyMBRVNXPWLUFBNY-UHFFFAOYSA-N
MW557.94 g/mol
LogP5.71
Rot. Bonds6

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 146546955) has the molecular formula C27H20ClF4N5O2 and a molecular weight of 557.94 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID146546955
Molecular FormulaC27H20ClF4N5O2
Molecular Weight557.94 g/mol
Exact Mass557.12
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCn1cnc(N2Cc3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc3N(Cc3c(F)cccc3Cl)C2=O)c1
InChIInChI=1S/C27H20ClF4N5O2/c1-35-13-25(34-14-35)37-11-16-6-5-15(26(38)33-10-18-22(31)8-17(29)9-23(18)32)7-24(16)36(27(37)39)12-19-20(28)3-2-4-21(19)30/h2-9,13-14H,10-12H2,1H3,(H,33,38)
InChIKeyMBRVNXPWLUFBNY-UHFFFAOYSA-N
XLogP5.71
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.94
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 146546955) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is Cn1cnc(N2Cc3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc3N(Cc3c(F)cccc3Cl)C2=O)c1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is MBRVNXPWLUFBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF4N5O2/c1-35-13-25(34-14-35)37-11-16-6-5-15(26(38)33-10-18-22(31)8-17(29)9-23(18)32)7-24(16)36(27(37)39)12-19-20(28)3-2-4-21(19)30/h2-9,13-14H,10-12H2,1H3,(H,33,38).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 557.94 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146546955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).