[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone

C16H15ClF3N4O+ — CID 9366623

IUPAC[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H14ClF3N4O/c17-12-9-11(16(18,19)20)10-22-14(12)23-5-7-24(8-6-23)15(25)13-3-1-2-4-21-13/h1-4,9-10H,5-8H2/p+1
InChIKeyONAJLFGSWBAXHL-UHFFFAOYSA-O
MW371.77 g/mol
LogP2.53
Rot. Bonds2

About [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone

[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 9366623) has the molecular formula C16H15ClF3N4O+ and a molecular weight of 371.77 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID9366623
Molecular FormulaC16H15ClF3N4O+
Molecular Weight371.77 g/mol
Exact Mass371.09
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H14ClF3N4O/c17-12-9-11(16(18,19)20)10-22-14(12)23-5-7-24(8-6-23)15(25)13-3-1-2-4-21-13/h1-4,9-10H,5-8H2/p+1
InChIKeyONAJLFGSWBAXHL-UHFFFAOYSA-O
XLogP2.53
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 9366754
4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9152277
1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9090608
1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8574109
(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 7222243
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-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
CID 7037019
(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946107
(2-hydroxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 108534823

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone (CID 9366623) is [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is ONAJLFGSWBAXHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14ClF3N4O/c17-12-9-11(16(18,19)20)10-22-14(12)23-5-7-24(8-6-23)15(25)13-3-1-2-4-21-13/h1-4,9-10H,5-8H2/p+1.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone?
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 371.77 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 9366623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).