4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

C28H25F3N4O — CID 11698830

IUPAC4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1
InChIInChI=1S/C28H25F3N4O/c1-18-4-5-20(13-25(18)19-6-7-21-15-32-33-16-23(21)12-19)27(36)34-24-9-8-22(17-35-10-2-3-11-35)26(14-24)28(29,30)31/h4-9,12-16H,2-3,10-11,17H2,1H3,(H,34,36)
InChIKeyKKVXPGXEJSXINH-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.47
Rot. Bonds5

About 4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11698830) has the molecular formula C28H25F3N4O and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID11698830
Molecular FormulaC28H25F3N4O
Molecular Weight490.53 g/mol
Exact Mass490.20
IUPAC Name4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1
InChIInChI=1S/C28H25F3N4O/c1-18-4-5-20(13-25(18)19-6-7-21-15-32-33-16-23(21)12-19)27(36)34-24-9-8-22(17-35-10-2-3-11-35)26(14-24)28(29,30)31/h4-9,12-16H,2-3,10-11,17H2,1H3,(H,34,36)
InChIKeyKKVXPGXEJSXINH-UHFFFAOYSA-N
XLogP6.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-4-methyl-3-(1-(2-methylphenyl)phthalazin-6-yl)benzamide
CID 24941253
c-Met Inhibitor D6808
CID 165437862
N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 165430631
N-cyclopropyl-3-(1-(2-fluorophenyl)phthalazin-6-yl)-4-methylbenzamide
CID 11848506
N-Cyclopropyl-4-methyl-3-(1-phenyl-6-phthalazinyl)benzamide
CID 11848567
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[3-(1H-pyrazol-4-yl)benzoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 137632753
N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 137654090
N-[3-(1H-indazol-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 50997019
4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methylquinoline-6-carboxamide
CID 132181409
3-[2-(1H-indazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71562762
3-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
CID 137636884
N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 137641159

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (CID 11698830) is 4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1.
What is the InChIKey of 4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KKVXPGXEJSXINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O/c1-18-4-5-20(13-25(18)19-6-7-21-15-32-33-16-23(21)12-19)27(36)34-24-9-8-22(17-35-10-2-3-11-35)26(14-24)28(29,30)31/h4-9,12-16H,2-3,10-11,17H2,1H3,(H,34,36).
What are the key properties of 4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 490.53 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phthalazin-6-yl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11698830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).