6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile

C17H11Cl2F4N3 — CID 25100546

IUPAC6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C17H11Cl2F4N3/c18-11-5-10(6-12(19)7-11)16(17(21,22)23)3-4-26(9-16)15-2-1-13(20)14(8-24)25-15/h1-2,5-7H,3-4,9H2
InChIKeyUUEFNHHDWBYATK-UHFFFAOYSA-N
MW404.19 g/mol
LogP5.11
Rot. Bonds2

About 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile

6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile (PubChem CID 25100546) has the molecular formula C17H11Cl2F4N3 and a molecular weight of 404.19 g/mol. Its IUPAC name is 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile
PubChem CID25100546
Molecular FormulaC17H11Cl2F4N3
Molecular Weight404.19 g/mol
Exact Mass403.03
IUPAC Name6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C17H11Cl2F4N3/c18-11-5-10(6-12(19)7-11)16(17(21,22)23)3-4-26(9-16)15-2-1-13(20)14(8-24)25-15/h1-2,5-7H,3-4,9H2
InChIKeyUUEFNHHDWBYATK-UHFFFAOYSA-N
XLogP5.11
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.19
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine
CID 25100545
2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 25100397
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile
CID 58218898
methyl 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
CID 25100544
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide
CID 56960621
[6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine
CID 88585370
CID 88576932
CID 88576932
[2-methyl-6-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]methanamine
CID 87158597
[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine
CID 87158405
2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid
CID 87122893
N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide
CID 58218888
CID 87160619
CID 87160619

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile?
The IUPAC name of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile (CID 25100546) is 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile?
The canonical SMILES for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile is N#Cc1nc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile?
The InChIKey is UUEFNHHDWBYATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F4N3/c18-11-5-10(6-12(19)7-11)16(17(21,22)23)3-4-26(9-16)15-2-1-13(20)14(8-24)25-15/h1-2,5-7H,3-4,9H2.
What are the key properties of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile?
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile has a molecular weight of 404.19 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 25100546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).