3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide

C24H31F3N4O — CID 167436048

IUPAC3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1CN
InChIInChI=1S/C24H31F3N4O/c1-16(2)22-5-4-18(12-19(22)14-28)23(32)29-21-11-17(10-20(13-21)24(25,26)27)15-31-8-6-30(3)7-9-31/h4-5,10-13,16H,6-9,14-15,28H2,1-3H3,(H,29,32)
InChIKeyQOLDCNPMJKVPQR-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.29
Rot. Bonds6

About 3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide

3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide (PubChem CID 167436048) has the molecular formula C24H31F3N4O and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
PubChem CID167436048
Molecular FormulaC24H31F3N4O
Molecular Weight448.53 g/mol
Exact Mass448.24
IUPAC Name3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1CN
InChIInChI=1S/C24H31F3N4O/c1-16(2)22-5-4-18(12-19(22)14-28)23(32)29-21-11-17(10-20(13-21)24(25,26)27)15-31-8-6-30(3)7-9-31/h4-5,10-13,16H,6-9,14-15,28H2,1-3H3,(H,29,32)
InChIKeyQOLDCNPMJKVPQR-UHFFFAOYSA-N
XLogP4.29
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 120605603
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364457
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide
CID 165142612
N-(1-methyl-2,3-dihydroindol-6-yl)-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 165142702
3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 155207239
3-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364506
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364454
N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 123362955
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
N-[3-[(4-methyl-3-oxopiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 175812419
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 118889428
1-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]methyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
CID 170558583

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide?
The IUPAC name of 3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide (CID 167436048) is 3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for 3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide?
The canonical SMILES for 3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1CN.
What is the InChIKey of 3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide?
The InChIKey is QOLDCNPMJKVPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O/c1-16(2)22-5-4-18(12-19(22)14-28)23(32)29-21-11-17(10-20(13-21)24(25,26)27)15-31-8-6-30(3)7-9-31/h4-5,10-13,16H,6-9,14-15,28H2,1-3H3,(H,29,32).
What are the key properties of 3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide?
3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide has a molecular weight of 448.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 167436048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).