6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C25H27F3N4O3 — CID 178097154

IUPAC6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C25H27F3N4O3/c1-13-11-32(12-14(2)29-13)24(34)17-5-7-18(8-6-17)35-15(3)19-9-20-22(10-21(19)25(26,27)28)30-16(4)31-23(20)33/h5-10,13-15,29H,11-12H2,1-4H3,(H,30,31,33)/t13-,14+,15-/m0/s1
InChIKeyWJJVSYJMMKCHGQ-ZNMIVQPWSA-N
MW488.51 g/mol
LogP4.21
Rot. Bonds4

About 6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097154) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097154
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C25H27F3N4O3/c1-13-11-32(12-14(2)29-13)24(34)17-5-7-18(8-6-17)35-15(3)19-9-20-22(10-21(19)25(26,27)28)30-16(4)31-23(20)33/h5-10,13-15,29H,11-12H2,1-4H3,(H,30,31,33)/t13-,14+,15-/m0/s1
InChIKeyWJJVSYJMMKCHGQ-ZNMIVQPWSA-N
XLogP4.21
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-chloro-3-(2-dimethylamino-ethoxy)-phenyl]-7-isopropyl-2-methyl-3H-quinazoline-4-one
CID 136094797
2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135436052
4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 135625077
5-(4-tert-butylphenoxy)-N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]pentanamide
CID 168274349
2-[7-(3-Fluoro-benzyloxy)-2-methyl-4-oxo-4H-quinazolin-3-yl]-acetamide
CID 10020180
3-(2-Aminoethyl)-7-[(3-fluorophenyl)methoxy]-2-methylquinazolin-4-one
CID 10338834
N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 24963328
N-[3-(2,6-dioxo-piperidin-3-yl)-2-methyl-4-oxo-3,4-dihydro-quinazolin-5-ylmethyl]-4-trifluoromethoxy-benzamide
CID 24964026
N-[3-(2,6-dioxo-piperidin-3-yl)-2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl]-4-trifluoromethoxy-benzamide
CID 25235825
N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-6-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 58252864
N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 58252895
3-(4-Ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one
CID 58617301

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097154) is 6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is WJJVSYJMMKCHGQ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-13-11-32(12-14(2)29-13)24(34)17-5-7-18(8-6-17)35-15(3)19-9-20-22(10-21(19)25(26,27)28)30-16(4)31-23(20)33/h5-10,13-15,29H,11-12H2,1-4H3,(H,30,31,33)/t13-,14+,15-/m0/s1.
What are the key properties of 6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 488.51 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).