4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid

C14H15ClF3N3O5 — CID 175475661

IUPAC4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCOC(=O)c1cc(C(F)(F)F)c(Cl)nc1N1CCN(C(=O)O)CC1CO
InChIInChI=1S/C14H15ClF3N3O5/c1-26-12(23)8-4-9(14(16,17)18)10(15)19-11(8)21-3-2-20(13(24)25)5-7(21)6-22/h4,7,22H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyCSAKYBQLKUHKRZ-UHFFFAOYSA-N
MW397.74 g/mol
LogP1.70
Rot. Bonds3

About 4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid

4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 175475661) has the molecular formula C14H15ClF3N3O5 and a molecular weight of 397.74 g/mol. Its IUPAC name is 4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID175475661
Molecular FormulaC14H15ClF3N3O5
Molecular Weight397.74 g/mol
Exact Mass397.07
IUPAC Name4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCOC(=O)c1cc(C(F)(F)F)c(Cl)nc1N1CCN(C(=O)O)CC1CO
InChIInChI=1S/C14H15ClF3N3O5/c1-26-12(23)8-4-9(14(16,17)18)10(15)19-11(8)21-3-2-20(13(24)25)5-7(21)6-22/h4,7,22H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyCSAKYBQLKUHKRZ-UHFFFAOYSA-N
XLogP1.70
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 170428547
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid
CID 149432438
tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171587811
4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid
CID 129098059
(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
CID 166746439
(3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 170428678
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 91162502
4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 66697151
methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 146423121
methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
CID 117246678

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 175475661) is 4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid is COC(=O)c1cc(C(F)(F)F)c(Cl)nc1N1CCN(C(=O)O)CC1CO.
What is the InChIKey of 4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is CSAKYBQLKUHKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O5/c1-26-12(23)8-4-9(14(16,17)18)10(15)19-11(8)21-3-2-20(13(24)25)5-7(21)6-22/h4,7,22H,2-3,5-6H2,1H3,(H,24,25).
What are the key properties of 4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 397.74 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175475661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).