N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid

C30H30F3N5O4 — CID 162080694

IUPACN-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(N3CCNCC3)cc1)=NC2)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N5O2.C2HF3O2/c1-19(20-5-3-2-4-6-20)31-28(35)22-7-8-23-18-30-26(25(23)17-22)32-27(34)21-9-11-24(12-10-21)33-15-13-29-14-16-33;3-2(4,5)1(6)7/h2-12,17,19,29H,13-16,18H2,1H3,(H,31,35)(H,30,32,34);(H,6,7)
InChIKeyURXCFQATZKKCPS-UHFFFAOYSA-N
MW581.60 g/mol
LogP3.91
Rot. Bonds5

About N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162080694) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162080694
Molecular FormulaC30H30F3N5O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC NameN-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(N3CCNCC3)cc1)=NC2)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N5O2.C2HF3O2/c1-19(20-5-3-2-4-6-20)31-28(35)22-7-8-23-18-30-26(25(23)17-22)32-27(34)21-9-11-24(12-10-21)33-15-13-29-14-16-33;3-2(4,5)1(6)7/h2-12,17,19,29H,13-16,18H2,1H3,(H,31,35)(H,30,32,34);(H,6,7)
InChIKeyURXCFQATZKKCPS-UHFFFAOYSA-N
XLogP3.91
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(2,6-dimethylmorpholin-4-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-isoindole-5-carboxamide
CID 162137605
N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine
CID 159528313
3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122584267
3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide
CID 160693192
N-(1-phenylethyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732576
3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide
CID 122584561
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 28636051
3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769618
4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(1S)-1-phenylethyl]benzamide
CID 125169678
N-(4-benzoylphenyl)-4-piperazin-1-ylbenzamide
CID 174547037
(2R)-2-phenyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]acetic acid
CID 119367760
N-(1-phenylethyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225708

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 162080694) is N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is CC(NC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(N3CCNCC3)cc1)=NC2)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is URXCFQATZKKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2.C2HF3O2/c1-19(20-5-3-2-4-6-20)31-28(35)22-7-8-23-18-30-26(25(23)17-22)32-27(34)21-9-11-24(12-10-21)33-15-13-29-14-16-33;3-2(4,5)1(6)7/h2-12,17,19,29H,13-16,18H2,1H3,(H,31,35)(H,30,32,34);(H,6,7).
What are the key properties of N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162080694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).