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

C27H23ClF3N5O — CID 166001024

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2nc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C27H23ClF3N5O/c1-17-6-8-18(9-7-17)24-33-23-5-3-2-4-20(23)25(34-24)35-12-14-36(15-13-35)26(37)32-19-10-11-22(28)21(16-19)27(29,30)31/h2-11,16H,12-15H2,1H3,(H,32,37)
InChIKeyLTBPTSIEHWRQLF-UHFFFAOYSA-N
MW525.96 g/mol
LogP6.63
Rot. Bonds3

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 166001024) has the molecular formula C27H23ClF3N5O and a molecular weight of 525.96 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide
PubChem CID166001024
Molecular FormulaC27H23ClF3N5O
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2nc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C27H23ClF3N5O/c1-17-6-8-18(9-7-17)24-33-23-5-3-2-4-20(23)25(34-24)35-12-14-36(15-13-35)26(37)32-19-10-11-22(28)21(16-19)27(29,30)31/h2-11,16H,12-15H2,1H3,(H,32,37)
InChIKeyLTBPTSIEHWRQLF-UHFFFAOYSA-N
XLogP6.63
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide (CID 166001024) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide is Cc1ccc(-c2nc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide?
The InChIKey is LTBPTSIEHWRQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O/c1-17-6-8-18(9-7-17)24-33-23-5-3-2-4-20(23)25(34-24)35-12-14-36(15-13-35)26(37)32-19-10-11-22(28)21(16-19)27(29,30)31/h2-11,16H,12-15H2,1H3,(H,32,37).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 525.96 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166001024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).