[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate

C18H16ClF3N2O2 — CID 1483732

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
SMILESO=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C18H16ClF3N2O2/c19-15-10-13(18(20,21)22)11-23-16(15)24-8-6-14(7-9-24)26-17(25)12-4-2-1-3-5-12/h1-5,10-11,14H,6-9H2
InChIKeyOEGGZQBWMRWYFF-UHFFFAOYSA-N
MW384.79 g/mol
LogP4.58
Rot. Bonds3

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate (PubChem CID 1483732) has the molecular formula C18H16ClF3N2O2 and a molecular weight of 384.79 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
PubChem CID1483732
Molecular FormulaC18H16ClF3N2O2
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
SMILESO=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C18H16ClF3N2O2/c19-15-10-13(18(20,21)22)11-23-16(15)24-8-6-14(7-9-24)26-17(25)12-4-2-1-3-5-12/h1-5,10-11,14H,6-9H2
InChIKeyOEGGZQBWMRWYFF-UHFFFAOYSA-N
XLogP4.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate
CID 110208786
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 24525425
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
CID 55376305
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44756867
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794869
benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate
CID 26262954
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(piperidine-1-carbonyl)piperidin-1-yl]methanone
CID 112767126
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate
CID 110208789
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methoxyazepan-1-yl)methanone
CID 155947936
[1-(5-amino-3-cyano-2-pyridinyl)piperidin-4-yl] benzoate
CID 125499447

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate (CID 1483732) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate is O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate?
The InChIKey is OEGGZQBWMRWYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2/c19-15-10-13(18(20,21)22)11-23-16(15)24-8-6-14(7-9-24)26-17(25)12-4-2-1-3-5-12/h1-5,10-11,14H,6-9H2.
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate has a molecular weight of 384.79 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate is sourced from PubChem (CID 1483732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).