N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C28H23F3N6O — CID 140565915

IUPACN-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1c(C(F)(F)F)ccc(NC(=O)N2CCNCC2)c1-c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C28H23F3N6O/c1-17-22(28(29,30)31)10-11-23(34-27(38)37-14-12-33-13-15-37)24(17)26-21-5-3-2-4-20(21)25(35-36-26)19-8-6-18(16-32)7-9-19/h2-11,33H,12-15H2,1H3,(H,34,38)
InChIKeyZVBKQMDCVWVIEM-UHFFFAOYSA-N
MW516.53 g/mol
LogP5.60
Rot. Bonds3

About N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 140565915) has the molecular formula C28H23F3N6O and a molecular weight of 516.53 g/mol. Its IUPAC name is N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID140565915
Molecular FormulaC28H23F3N6O
Molecular Weight516.53 g/mol
Exact Mass516.19
IUPAC NameN-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1c(C(F)(F)F)ccc(NC(=O)N2CCNCC2)c1-c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C28H23F3N6O/c1-17-22(28(29,30)31)10-11-23(34-27(38)37-14-12-33-13-15-37)24(17)26-21-5-3-2-4-20(21)25(35-36-26)19-8-6-18(16-32)7-9-19/h2-11,33H,12-15H2,1H3,(H,34,38)
InChIKeyZVBKQMDCVWVIEM-UHFFFAOYSA-N
XLogP5.60
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 140565915) is N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is Cc1c(C(F)(F)F)ccc(NC(=O)N2CCNCC2)c1-c1nnc(-c2ccc(C#N)cc2)c2ccccc12.
What is the InChIKey of N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZVBKQMDCVWVIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O/c1-17-22(28(29,30)31)10-11-23(34-27(38)37-14-12-33-13-15-37)24(17)26-21-5-3-2-4-20(21)25(35-36-26)19-8-6-18(16-32)7-9-19/h2-11,33H,12-15H2,1H3,(H,34,38).
What are the key properties of N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 140565915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).