methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate

C19H17Cl2F3N2O2 — CID 25100544

IUPACmethyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1C
InChIInChI=1S/C19H17Cl2F3N2O2/c1-11-15(17(27)28-2)3-4-16(25-11)26-6-5-18(10-26,19(22,23)24)12-7-13(20)9-14(21)8-12/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyIPKNRZLZGACPQG-UHFFFAOYSA-N
MW433.26 g/mol
LogP5.19
Rot. Bonds3

About methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate

methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 25100544) has the molecular formula C19H17Cl2F3N2O2 and a molecular weight of 433.26 g/mol. Its IUPAC name is methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID25100544
Molecular FormulaC19H17Cl2F3N2O2
Molecular Weight433.26 g/mol
Exact Mass432.06
IUPAC Namemethyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1C
InChIInChI=1S/C19H17Cl2F3N2O2/c1-11-15(17(27)28-2)3-4-16(25-11)26-6-5-18(10-26,19(22,23)24)12-7-13(20)9-14(21)8-12/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyIPKNRZLZGACPQG-UHFFFAOYSA-N
XLogP5.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.26
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 25100397
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide
CID 56960621
2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine
CID 25100545
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile
CID 25100546
[2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine
CID 87158597
methyl 6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
CID 113337632
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide
CID 56960753
3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 151553471
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile
CID 58218898
methyl 2-methyl-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxylate
CID 133432159
N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 87158529
N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide
CID 58218888

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate (CID 25100544) is methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate is COC(=O)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1C.
What is the InChIKey of methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is IPKNRZLZGACPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O2/c1-11-15(17(27)28-2)3-4-16(25-11)26-6-5-18(10-26,19(22,23)24)12-7-13(20)9-14(21)8-12/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate?
methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 433.26 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 25100544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).