(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C26H23F4N3O2 — CID 142502742

IUPAC(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCc1ccc(CN2C(=O)N(C)[C@@H](C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c(F)c1
InChIInChI=1S/C26H23F4N3O2/c1-14-4-5-17(21(28)8-14)13-33-24-9-16(6-7-19(24)15(2)32(3)26(33)35)25(34)31-12-20-22(29)10-18(27)11-23(20)30/h4-11,15H,12-13H2,1-3H3,(H,31,34)/t15-/m0/s1
InChIKeyQOKUQNYHVOENEG-HNNXBMFYSA-N
MW485.48 g/mol
LogP5.61
Rot. Bonds5

About (4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 142502742) has the molecular formula C26H23F4N3O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is (4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID142502742
Molecular FormulaC26H23F4N3O2
Molecular Weight485.48 g/mol
Exact Mass485.17
IUPAC Name(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCc1ccc(CN2C(=O)N(C)[C@@H](C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c(F)c1
InChIInChI=1S/C26H23F4N3O2/c1-14-4-5-17(21(28)8-14)13-33-24-9-16(6-7-19(24)15(2)32(3)26(33)35)25(34)31-12-20-22(29)10-18(27)11-23(20)30/h4-11,15H,12-13H2,1-3H3,(H,31,34)/t15-/m0/s1
InChIKeyQOKUQNYHVOENEG-HNNXBMFYSA-N
XLogP5.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of (4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 142502742) is (4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for (4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for (4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is Cc1ccc(CN2C(=O)N(C)[C@@H](C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c(F)c1.
What is the InChIKey of (4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is QOKUQNYHVOENEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23F4N3O2/c1-14-4-5-17(21(28)8-14)13-33-24-9-16(6-7-19(24)15(2)32(3)26(33)35)25(34)31-12-20-22(29)10-18(27)11-23(20)30/h4-11,15H,12-13H2,1-3H3,(H,31,34)/t15-/m0/s1.
What are the key properties of (4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 485.48 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 142502742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).