4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C23H23ClF3N5O2 — CID 42715213

IUPAC4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(c1nc2cc(Cl)ccc2c(=O)n1C)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23ClF3N5O2/c1-14(20-29-19-13-16(24)6-7-18(19)21(33)30(20)2)31-8-10-32(11-9-31)22(34)28-17-5-3-4-15(12-17)23(25,26)27/h3-7,12-14H,8-11H2,1-2H3,(H,28,34)
InChIKeyQJNOAMZLKGUOLR-UHFFFAOYSA-N
MW493.92 g/mol
LogP4.52
Rot. Bonds3

About 4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42715213) has the molecular formula C23H23ClF3N5O2 and a molecular weight of 493.92 g/mol. Its IUPAC name is 4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID42715213
Molecular FormulaC23H23ClF3N5O2
Molecular Weight493.92 g/mol
Exact Mass493.15
IUPAC Name4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(c1nc2cc(Cl)ccc2c(=O)n1C)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23ClF3N5O2/c1-14(20-29-19-13-16(24)6-7-18(19)21(33)30(20)2)31-8-10-32(11-9-31)22(34)28-17-5-3-4-15(12-17)23(25,26)27/h3-7,12-14H,8-11H2,1-2H3,(H,28,34)
InChIKeyQJNOAMZLKGUOLR-UHFFFAOYSA-N
XLogP4.52
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 59993528
N-(2,4-dichlorophenyl)-4-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714391
7-chloro-3-methyl-2-[1-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 59993246
7-chloro-3-methyl-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 42715106
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 42714450
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2474670
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16504994
1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42657371
4-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-N-phenylpiperazine-1-carboxamide
CID 42714842
1-[(1S)-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-chlorophenyl)urea
CID 1055839
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 53078509
4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 42714240

Frequently Asked Questions

What is the IUPAC name of 4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42715213) is 4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(c1nc2cc(Cl)ccc2c(=O)n1C)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is QJNOAMZLKGUOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2/c1-14(20-29-19-13-16(24)6-7-18(19)21(33)30(20)2)31-8-10-32(11-9-31)22(34)28-17-5-3-4-15(12-17)23(25,26)27/h3-7,12-14H,8-11H2,1-2H3,(H,28,34).
What are the key properties of 4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 493.92 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42715213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).