1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C17H17ClF3N4O2+ — CID 9090608

IUPAC1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCN(c3[nH+]cc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C17H16ClF3N4O2/c1-10(26)11-6-14(22-8-11)16(27)25-4-2-24(3-5-25)15-13(18)7-12(9-23-15)17(19,20)21/h6-9,22H,2-5H2,1H3/p+1
InChIKeyNYNVQWHADMZUTC-UHFFFAOYSA-O
MW401.80 g/mol
LogP2.67
Rot. Bonds3

About 1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 9090608) has the molecular formula C17H17ClF3N4O2+ and a molecular weight of 401.80 g/mol. Its IUPAC name is 1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID9090608
Molecular FormulaC17H17ClF3N4O2+
Molecular Weight401.80 g/mol
Exact Mass401.10
IUPAC Name1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCN(c3[nH+]cc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C17H16ClF3N4O2/c1-10(26)11-6-14(22-8-11)16(27)25-4-2-24(3-5-25)15-13(18)7-12(9-23-15)17(19,20)21/h6-9,22H,2-5H2,1H3/p+1
InChIKeyNYNVQWHADMZUTC-UHFFFAOYSA-O
XLogP2.67
TPSA70.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9152277
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9366623
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 134062277
[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-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8574109
1-[5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 63103874
1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 24616425
4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide
CID 7222272
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 9090608) is 1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(C(=O)N2CCN(c3[nH+]cc(C(F)(F)F)cc3Cl)CC2)c1.
What is the InChIKey of 1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is NYNVQWHADMZUTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16ClF3N4O2/c1-10(26)11-6-14(22-8-11)16(27)25-4-2-24(3-5-25)15-13(18)7-12(9-23-15)17(19,20)21/h6-9,22H,2-5H2,1H3/p+1.
What are the key properties of 1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 401.80 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 9090608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).