N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide

C28H25ClF3N5O — CID 166001009

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide
SMILESCc1ccc(-c2nc(N3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C28H25ClF3N5O/c1-18-6-8-19(9-7-18)26-34-24-5-3-2-4-21(24)27(35-26)37-14-12-36(13-15-37)17-25(38)33-20-10-11-23(29)22(16-20)28(30,31)32/h2-11,16H,12-15,17H2,1H3,(H,33,38)
InChIKeyCEPDVWGOXZMIPJ-UHFFFAOYSA-N
MW539.99 g/mol
LogP6.04
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide (PubChem CID 166001009) has the molecular formula C28H25ClF3N5O and a molecular weight of 539.99 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide
PubChem CID166001009
Molecular FormulaC28H25ClF3N5O
Molecular Weight539.99 g/mol
Exact Mass539.17
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide
SMILESCc1ccc(-c2nc(N3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C28H25ClF3N5O/c1-18-6-8-19(9-7-18)26-34-24-5-3-2-4-21(24)27(35-26)37-14-12-36(13-15-37)17-25(38)33-20-10-11-23(29)22(16-20)28(30,31)32/h2-11,16H,12-15,17H2,1H3,(H,33,38)
InChIKeyCEPDVWGOXZMIPJ-UHFFFAOYSA-N
XLogP6.04
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.99
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 5066273
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N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 5090907
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]acetamide
CID 30740117
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CID 133313306
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CID 30725819
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 30736768
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CID 31479408
4-(4-ethylpiperazin-1-yl)-2-(4-methylphenyl)quinazoline;hydrochloride
CID 2790962
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1469552
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 78832352
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 60501683

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide (CID 166001009) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide is Cc1ccc(-c2nc(N3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide?
The InChIKey is CEPDVWGOXZMIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N5O/c1-18-6-8-19(9-7-18)26-34-24-5-3-2-4-21(24)27(35-26)37-14-12-36(13-15-37)17-25(38)33-20-10-11-23(29)22(16-20)28(30,31)32/h2-11,16H,12-15,17H2,1H3,(H,33,38).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide has a molecular weight of 539.99 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-(4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 166001009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).