[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate

C18H16ClF3N2O3 — CID 110208786

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCN(c3ncc(C(F)(F)F)cc3Cl)C2)cc1
InChIInChI=1S/C18H16ClF3N2O3/c1-26-13-4-2-11(3-5-13)17(25)27-14-6-7-24(10-14)16-15(19)8-12(9-23-16)18(20,21)22/h2-5,8-9,14H,6-7,10H2,1H3
InChIKeyZMBOOUIAQVXPIJ-UHFFFAOYSA-N
MW400.78 g/mol
LogP4.20
Rot. Bonds4

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate (PubChem CID 110208786) has the molecular formula C18H16ClF3N2O3 and a molecular weight of 400.78 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate
PubChem CID110208786
Molecular FormulaC18H16ClF3N2O3
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCN(c3ncc(C(F)(F)F)cc3Cl)C2)cc1
InChIInChI=1S/C18H16ClF3N2O3/c1-26-13-4-2-11(3-5-13)17(25)27-14-6-7-24(10-14)16-15(19)8-12(9-23-16)18(20,21)22/h2-5,8-9,14H,6-7,10H2,1H3
InChIKeyZMBOOUIAQVXPIJ-UHFFFAOYSA-N
XLogP4.20
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
CID 1483732
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate
CID 110208789
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
5-chloro-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 133446217
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(6-methoxyquinolin-2-yl)methanone
CID 24584235
lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride
CID 173378749
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-methoxyazepan-1-yl)methanone
CID 155947936
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 27774368
methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate
CID 110208778
(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68801517
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 55064792
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 154865404

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate (CID 110208786) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC2CCN(c3ncc(C(F)(F)F)cc3Cl)C2)cc1.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate?
The InChIKey is ZMBOOUIAQVXPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3/c1-26-13-4-2-11(3-5-13)17(25)27-14-6-7-24(10-14)16-15(19)8-12(9-23-16)18(20,21)22/h2-5,8-9,14H,6-7,10H2,1H3.
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate has a molecular weight of 400.78 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 110208786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).