N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen

C33H43F3N4O2 — CID 165142488

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen
SMILESCCCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1CCc1ccc(CC(C)=O)nc1.[H][H].[H][H]
InChIInChI=1S/C33H39F3N4O2.2H2/c1-4-5-25-9-10-27(19-26(25)8-6-24-7-12-29(37-21-24)18-23(2)41)32(42)38-30-13-11-28(31(20-30)33(34,35)36)22-40-16-14-39(3)15-17-40;;/h7,9-13,19-21H,4-6,8,14-18,22H2,1-3H3,(H,38,42);2*1H
InChIKeyBEQOWPMVDYCGMU-UHFFFAOYSA-N
MW584.73 g/mol
LogP6.46
Rot. Bonds11

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen (PubChem CID 165142488) has the molecular formula C33H43F3N4O2 and a molecular weight of 584.73 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen
PubChem CID165142488
Molecular FormulaC33H43F3N4O2
Molecular Weight584.73 g/mol
Exact Mass584.33
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen
SMILESCCCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1CCc1ccc(CC(C)=O)nc1.[H][H].[H][H]
InChIInChI=1S/C33H39F3N4O2.2H2/c1-4-5-25-9-10-27(19-26(25)8-6-24-7-12-29(37-21-24)18-23(2)41)32(42)38-30-13-11-28(31(20-30)33(34,35)36)22-40-16-14-39(3)15-17-40;;/h7,9-13,19-21H,4-6,8,14-18,22H2,1-3H3,(H,38,42);2*1H
InChIKeyBEQOWPMVDYCGMU-UHFFFAOYSA-N
XLogP6.46
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 68916504
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
5-iodo-6-(methoxymethyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 141343028
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293
methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90269601
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
2-(cyclopropylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 11671413
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen (CID 165142488) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen is CCCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1CCc1ccc(CC(C)=O)nc1.[H][H].[H][H].
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen?
The InChIKey is BEQOWPMVDYCGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O2.2H2/c1-4-5-25-9-10-27(19-26(25)8-6-24-7-12-29(37-21-24)18-23(2)41)32(42)38-30-13-11-28(31(20-30)33(34,35)36)22-40-16-14-39(3)15-17-40;;/h7,9-13,19-21H,4-6,8,14-18,22H2,1-3H3,(H,38,42);2*1H.
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen has a molecular weight of 584.73 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen is sourced from PubChem (CID 165142488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).