N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide

C25H28N4O2 — CID 53321959

IUPACN-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide
SMILES[3H]C([3H])([3H])N1CCN(c2cc(NC(=O)c3ccc(-c4ccncc4)c(C)c3)ccc2OC)CC1
InChIInChI=1S/C25H28N4O2/c1-18-16-20(4-6-22(18)19-8-10-26-11-9-19)25(30)27-21-5-7-24(31-3)23(17-21)29-14-12-28(2)13-15-29/h4-11,16-17H,12-15H2,1-3H3,(H,27,30)/i2T3
InChIKeyGNOXPYACARZYMW-BHTRQJOGSA-N
MW422.55 g/mol
LogP4.07
Rot. Bonds6

About N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide

N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide (PubChem CID 53321959) has the molecular formula C25H28N4O2 and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide
PubChem CID53321959
Molecular FormulaC25H28N4O2
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC NameN-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide
SMILES[3H]C([3H])([3H])N1CCN(c2cc(NC(=O)c3ccc(-c4ccncc4)c(C)c3)ccc2OC)CC1
InChIInChI=1S/C25H28N4O2/c1-18-16-20(4-6-22(18)19-8-10-26-11-9-19)25(30)27-21-5-7-24(31-3)23(17-21)29-14-12-28(2)13-15-29/h4-11,16-17H,12-15H2,1-3H3,(H,27,30)/i2T3
InChIKeyGNOXPYACARZYMW-BHTRQJOGSA-N
XLogP4.07
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

GR-125743
CID 5311130
4-(4-carbamimidoyl-2-methylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 9846928
4-[4-[[4-Methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
CID 10718709
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427818
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide
CID 46195690
US9914740, VII-9
CID 129159112
4-tert-butyl-N-(6-pyridin-3-yloxypyridin-3-yl)benzamide
CID 2800172
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-3-yl)propanamide
CID 23648324
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-4-yl)propanamide
CID 23648325
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10524875
N-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-isonicotinamide
CID 10640907
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 10895039

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide?
The IUPAC name of N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide (CID 53321959) is N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide?
The canonical SMILES for N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide is [3H]C([3H])([3H])N1CCN(c2cc(NC(=O)c3ccc(-c4ccncc4)c(C)c3)ccc2OC)CC1.
What is the InChIKey of N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide?
The InChIKey is GNOXPYACARZYMW-BHTRQJOGSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-16-20(4-6-22(18)19-8-10-26-11-9-19)25(30)27-21-5-7-24(31-3)23(17-21)29-14-12-28(2)13-15-29/h4-11,16-17H,12-15H2,1-3H3,(H,27,30)/i2T3.
What are the key properties of N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide?
N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide has a molecular weight of 422.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 53321959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).