3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide

C27H19F6N3O — CID 11848989

IUPAC3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nncc2c1
InChIInChI=1S/C27H19F6N3O/c1-14-2-3-16(25(37)35-19-6-7-19)11-22(14)15-4-8-20-17(10-15)13-34-36-24(20)21-9-5-18(26(28,29)30)12-23(21)27(31,32)33/h2-5,8-13,19H,6-7H2,1H3,(H,35,37)
InChIKeyQDLHGNIDHVQNTN-UHFFFAOYSA-N
MW515.46 g/mol
LogP7.20
Rot. Bonds4

About 3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide

3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 11848989) has the molecular formula C27H19F6N3O and a molecular weight of 515.46 g/mol. Its IUPAC name is 3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID11848989
Molecular FormulaC27H19F6N3O
Molecular Weight515.46 g/mol
Exact Mass515.14
IUPAC Name3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nncc2c1
InChIInChI=1S/C27H19F6N3O/c1-14-2-3-16(25(37)35-19-6-7-19)11-22(14)15-4-8-20-17(10-15)13-34-36-24(20)21-9-5-18(26(28,29)30)12-23(21)27(31,32)33/h2-5,8-13,19H,6-7H2,1H3,(H,35,37)
InChIKeyQDLHGNIDHVQNTN-UHFFFAOYSA-N
XLogP7.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-chlorophenyl)phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848510
2-tert-butyl-4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 90370798
tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11848248
3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide
CID 67020477
4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]-N-propan-2-ylbenzamide
CID 67020506
3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid
CID 25194078
N-cyclopropyl-3-[3-(4-fluorophenyl)-1H-indazol-6-yl]-4-methylbenzamide
CID 11660998
N-cyclopropyl-3-[7-(2,4-difluorophenyl)thieno[2,3-d]pyridazin-2-yl]-4-methylbenzamide
CID 25016855
N-cyclopropyl-3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-4-methylbenzamide
CID 156904443
N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide
CID 67990496
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
N-cyclopentyl-4-methyl-3-(trifluoromethyl)benzamide;ethane
CID 143518769

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide (CID 11848989) is 3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nncc2c1.
What is the InChIKey of 3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is QDLHGNIDHVQNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O/c1-14-2-3-16(25(37)35-19-6-7-19)11-22(14)15-4-8-20-17(10-15)13-34-36-24(20)21-9-5-18(26(28,29)30)12-23(21)27(31,32)33/h2-5,8-13,19H,6-7H2,1H3,(H,35,37).
What are the key properties of 3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide?
3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 515.46 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,4-bis(trifluoromethyl)phenyl]phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 11848989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).