(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide

C28H22F4N6O — CID 67346628

IUPAC(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccc(F)cc2C(F)(F)F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C28H22F4N6O/c1-17-16-37(27(39)34-24-11-10-20(29)14-23(24)28(30,31)32)12-13-38(17)26-22-5-3-2-4-21(22)25(35-36-26)19-8-6-18(15-33)7-9-19/h2-11,14,17H,12-13,16H2,1H3,(H,34,39)/t17-/m0/s1
InChIKeyDKCAGRQZBRCPES-KRWDZBQOSA-N
MW534.52 g/mol
LogP6.07
Rot. Bonds3

About (3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide

(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide (PubChem CID 67346628) has the molecular formula C28H22F4N6O and a molecular weight of 534.52 g/mol. Its IUPAC name is (3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
PubChem CID67346628
Molecular FormulaC28H22F4N6O
Molecular Weight534.52 g/mol
Exact Mass534.18
IUPAC Name(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccc(F)cc2C(F)(F)F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C28H22F4N6O/c1-17-16-37(27(39)34-24-11-10-20(29)14-23(24)28(30,31)32)12-13-38(17)26-22-5-3-2-4-21(22)25(35-36-26)19-8-6-18(15-33)7-9-19/h2-11,14,17H,12-13,16H2,1H3,(H,34,39)/t17-/m0/s1
InChIKeyDKCAGRQZBRCPES-KRWDZBQOSA-N
XLogP6.07
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide (CID 67346628) is (3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide is C[C@H]1CN(C(=O)Nc2ccc(F)cc2C(F)(F)F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.
What is the InChIKey of (3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide?
The InChIKey is DKCAGRQZBRCPES-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H22F4N6O/c1-17-16-37(27(39)34-24-11-10-20(29)14-23(24)28(30,31)32)12-13-38(17)26-22-5-3-2-4-21(22)25(35-36-26)19-8-6-18(15-33)7-9-19/h2-11,14,17H,12-13,16H2,1H3,(H,34,39)/t17-/m0/s1.
What are the key properties of (3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide?
(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 67346628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).