(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide

C20H25F3N4O2+2 — CID 9288296

IUPAC(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide
SMILESCOc1cccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1
InChIInChI=1S/C20H23F3N4O2/c1-14(19(28)25-16-4-3-5-17(12-16)29-2)26-8-10-27(11-9-26)18-7-6-15(13-24-18)20(21,22)23/h3-7,12-14H,8-11H2,1-2H3,(H,25,28)/p+2/t14-/m0/s1
InChIKeyUMNBCTUDPJCKFJ-AWEZNQCLSA-P
MW410.44 g/mol
LogP1.26
Rot. Bonds5

About (2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide

(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide (PubChem CID 9288296) has the molecular formula C20H25F3N4O2+2 and a molecular weight of 410.44 g/mol. Its IUPAC name is (2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide
PubChem CID9288296
Molecular FormulaC20H25F3N4O2+2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide
SMILESCOc1cccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1
InChIInChI=1S/C20H23F3N4O2/c1-14(19(28)25-16-4-3-5-17(12-16)29-2)26-8-10-27(11-9-26)18-7-6-15(13-24-18)20(21,22)23/h3-7,12-14H,8-11H2,1-2H3,(H,25,28)/p+2/t14-/m0/s1
InChIKeyUMNBCTUDPJCKFJ-AWEZNQCLSA-P
XLogP1.26
TPSA60.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2461981
(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745319
(E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 8504188
(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8547240
ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931188
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2671292
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838427
1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium
CID 7210963
(2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8725347
(3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304786
(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461926

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide (CID 9288296) is (2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide is COc1cccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1.
What is the InChIKey of (2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide?
The InChIKey is UMNBCTUDPJCKFJ-AWEZNQCLSA-P. The full InChI is InChI=1S/C20H23F3N4O2/c1-14(19(28)25-16-4-3-5-17(12-16)29-2)26-8-10-27(11-9-26)18-7-6-15(13-24-18)20(21,22)23/h3-7,12-14H,8-11H2,1-2H3,(H,25,28)/p+2/t14-/m0/s1.
What are the key properties of (2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide?
(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide has a molecular weight of 410.44 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9288296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).