6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide

C21H20Cl2F3N3O2S — CID 56960753

IUPAC6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide
SMILESCc1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ncc1C(=O)NC1CS(=O)C1
InChIInChI=1S/C21H20Cl2F3N3O2S/c1-12-4-18(27-8-17(12)19(30)28-16-9-32(31)10-16)29-3-2-20(11-29,21(24,25)26)13-5-14(22)7-15(23)6-13/h4-8,16H,2-3,9-11H2,1H3,(H,28,30)
InChIKeyJRJCUHZDFJOUNG-UHFFFAOYSA-N
MW506.38 g/mol
LogP4.27
Rot. Bonds4

About 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide

6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide (PubChem CID 56960753) has the molecular formula C21H20Cl2F3N3O2S and a molecular weight of 506.38 g/mol. Its IUPAC name is 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide
PubChem CID56960753
Molecular FormulaC21H20Cl2F3N3O2S
Molecular Weight506.38 g/mol
Exact Mass505.06
IUPAC Name6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide
SMILESCc1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ncc1C(=O)NC1CS(=O)C1
InChIInChI=1S/C21H20Cl2F3N3O2S/c1-12-4-18(27-8-17(12)19(30)28-16-9-32(31)10-16)29-3-2-20(11-29,21(24,25)26)13-5-14(22)7-15(23)6-13/h4-8,16H,2-3,9-11H2,1H3,(H,28,30)
InChIKeyJRJCUHZDFJOUNG-UHFFFAOYSA-N
XLogP4.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine
CID 25100545
methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
CID 25100544
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 169098501
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
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide
CID 134235419
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 123345182
2-[3-(3-bromo-5-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyrimidine-5-carboxamide
CID 126693887
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide
CID 54761563
3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 151553471
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile
CID 25100546
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide
CID 53241200

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide (CID 56960753) is 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide is Cc1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ncc1C(=O)NC1CS(=O)C1.
What is the InChIKey of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide?
The InChIKey is JRJCUHZDFJOUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O2S/c1-12-4-18(27-8-17(12)19(30)28-16-9-32(31)10-16)29-3-2-20(11-29,21(24,25)26)13-5-14(22)7-15(23)6-13/h4-8,16H,2-3,9-11H2,1H3,(H,28,30).
What are the key properties of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide?
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide has a molecular weight of 506.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methyl-N-(1-oxothietan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 56960753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).