4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one

C14H14ClF3N5O2+ — CID 9152277

IUPAC4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
SMILESO=C(c1c[nH]c(=O)[nH]1)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H13ClF3N5O2/c15-9-5-8(14(16,17)18)6-19-11(9)22-1-3-23(4-2-22)12(24)10-7-20-13(25)21-10/h5-7H,1-4H2,(H2,20,21,25)/p+1
InChIKeyWOHXEPSKAJVRBC-UHFFFAOYSA-O
MW376.75 g/mol
LogP1.15
Rot. Bonds2

About 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one

4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one (PubChem CID 9152277) has the molecular formula C14H14ClF3N5O2+ and a molecular weight of 376.75 g/mol. Its IUPAC name is 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
PubChem CID9152277
Molecular FormulaC14H14ClF3N5O2+
Molecular Weight376.75 g/mol
Exact Mass376.08
IUPAC Name4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
SMILESO=C(c1c[nH]c(=O)[nH]1)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H13ClF3N5O2/c15-9-5-8(14(16,17)18)6-19-11(9)22-1-3-23(4-2-22)12(24)10-7-20-13(25)21-10/h5-7H,1-4H2,(H2,20,21,25)/p+1
InChIKeyWOHXEPSKAJVRBC-UHFFFAOYSA-O
XLogP1.15
TPSA86.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.75
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one with MolForge

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Related Compounds

1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9090608
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9366623
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 9366754
(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 7222243
1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8574109
1-(benzenesulfonyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7222249
N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide
CID 7222253
4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide
CID 7222272
6-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 166634467
4-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 25255293
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9272851
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 9224662

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one (CID 9152277) is 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one is O=C(c1c[nH]c(=O)[nH]1)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one?
The InChIKey is WOHXEPSKAJVRBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13ClF3N5O2/c15-9-5-8(14(16,17)18)6-19-11(9)22-1-3-23(4-2-22)12(24)10-7-20-13(25)21-10/h5-7H,1-4H2,(H2,20,21,25)/p+1.
What are the key properties of 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one?
4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one has a molecular weight of 376.75 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 9152277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).