7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide

C28H35F3N4O — CID 162731180

IUPAC7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
SMILESCC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)Cc2cc(N3CCN(C4CCCC4)CC3)ccc21
InChIInChI=1S/C28H35F3N4O/c1-27(2)19-35(26(36)32-22-9-7-21(8-10-22)28(29,30)31)18-20-17-24(11-12-25(20)27)34-15-13-33(14-16-34)23-5-3-4-6-23/h7-12,17,23H,3-6,13-16,18-19H2,1-2H3,(H,32,36)
InChIKeyJODMAFKDZKFRIL-UHFFFAOYSA-N
MW500.61 g/mol
LogP6.10
Rot. Bonds3

About 7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide

7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide (PubChem CID 162731180) has the molecular formula C28H35F3N4O and a molecular weight of 500.61 g/mol. Its IUPAC name is 7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
PubChem CID162731180
Molecular FormulaC28H35F3N4O
Molecular Weight500.61 g/mol
Exact Mass500.28
IUPAC Name7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
SMILESCC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)Cc2cc(N3CCN(C4CCCC4)CC3)ccc21
InChIInChI=1S/C28H35F3N4O/c1-27(2)19-35(26(36)32-22-9-7-21(8-10-22)28(29,30)31)18-20-17-24(11-12-25(20)27)34-15-13-33(14-16-34)23-5-3-4-6-23/h7-12,17,23H,3-6,13-16,18-19H2,1-2H3,(H,32,36)
InChIKeyJODMAFKDZKFRIL-UHFFFAOYSA-N
XLogP6.10
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
CID 162731181
N-cyclopentyl-7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxamide
CID 162731126
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-1,3-dihydroisoquinoline-2-carboxamide
CID 162731081
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 58940736
cyclohexyl-[5,5-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-3,4-dihydro-1H-2-benzazepin-2-yl]methanone
CID 162731128
4-(3-acetylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114133
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58866968
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 112502757
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-methylpropanamide
CID 112502772
N-(4-acetamidophenyl)-4-cyclopropylpiperazine-1-carboxamide
CID 113103473
4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-thiophen-2-ylpiperazine-1-carboxamide
CID 58940722

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide?
The IUPAC name of 7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide (CID 162731180) is 7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for 7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for 7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide is CC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)Cc2cc(N3CCN(C4CCCC4)CC3)ccc21.
What is the InChIKey of 7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide?
The InChIKey is JODMAFKDZKFRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O/c1-27(2)19-35(26(36)32-22-9-7-21(8-10-22)28(29,30)31)18-20-17-24(11-12-25(20)27)34-15-13-33(14-16-34)23-5-3-4-6-23/h7-12,17,23H,3-6,13-16,18-19H2,1-2H3,(H,32,36).
What are the key properties of 7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide?
7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 162731180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).