2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride

C36H36ClF7N6O3 — CID 167614006

IUPAC2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
SMILESCc1ccc(O[C@@H]2CCN(c3ccc(C(F)(F)F)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@@H]2CCNC2)nc1.Cl.N#Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C18H18F3N3O2.C10H14N2O.C8H3F4N.ClH/c1-11-2-5-16(23-9-11)26-13-6-7-24(10-13)15-4-3-12(18(19,20)21)8-14(15)17(22)25;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;9-7-2-1-6(8(10,11)12)3-5(7)4-13;/h2-5,8-9,13H,6-7,10H2,1H3,(H2,22,25);2-3,6,9,11H,4-5,7H2,1H3;1-3H;1H/t13-;9-;;/m11../s1
InChIKeyZRHBBGIBTDAOKR-KJTBOBPZSA-N
MW769.16 g/mol
LogP7.43
Rot. Bonds6

About 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride

2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride (PubChem CID 167614006) has the molecular formula C36H36ClF7N6O3 and a molecular weight of 769.16 g/mol. Its IUPAC name is 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride.

Molecular Properties

Compound Name2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
PubChem CID167614006
Molecular FormulaC36H36ClF7N6O3
Molecular Weight769.16 g/mol
Exact Mass768.24
IUPAC Name2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
SMILESCc1ccc(O[C@@H]2CCN(c3ccc(C(F)(F)F)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@@H]2CCNC2)nc1.Cl.N#Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C18H18F3N3O2.C10H14N2O.C8H3F4N.ClH/c1-11-2-5-16(23-9-11)26-13-6-7-24(10-13)15-4-3-12(18(19,20)21)8-14(15)17(22)25;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;9-7-2-1-6(8(10,11)12)3-5(7)4-13;/h2-5,8-9,13H,6-7,10H2,1H3,(H2,22,25);2-3,6,9,11H,4-5,7H2,1H3;1-3H;1H/t13-;9-;;/m11../s1
InChIKeyZRHBBGIBTDAOKR-KJTBOBPZSA-N
XLogP7.43
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.16
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride with MolForge

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Related Compounds

5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride
CID 140856243
(S)-5-(trifluoromethyl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814447
(S)-5-benzyl-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814775
(S)-5-(pyridin-3-yl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814804
(S)-N-(2-hydroxyethyl)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxamide
CID 156814839
(S)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxamide
CID 156814881
(S)-4''-fluoro-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxamide
CID 156815039
(S)-5-benzoyl-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156815524
(S)-5-(pyridin-4-yl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156815655
(S)-5-(pyridin-2-yl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)
CID 156815680
(R)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxamide
CID 166004201
(R)-5-(trifluoromethyl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 166004209

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride?
The IUPAC name of 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride (CID 167614006) is 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride.
What is the SMILES notation for 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride?
The canonical SMILES for 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride is Cc1ccc(O[C@@H]2CCN(c3ccc(C(F)(F)F)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@@H]2CCNC2)nc1.Cl.N#Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride?
The InChIKey is ZRHBBGIBTDAOKR-KJTBOBPZSA-N. The full InChI is InChI=1S/C18H18F3N3O2.C10H14N2O.C8H3F4N.ClH/c1-11-2-5-16(23-9-11)26-13-6-7-24(10-13)15-4-3-12(18(19,20)21)8-14(15)17(22)25;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;9-7-2-1-6(8(10,11)12)3-5(7)4-13;/h2-5,8-9,13H,6-7,10H2,1H3,(H2,22,25);2-3,6,9,11H,4-5,7H2,1H3;1-3H;1H/t13-;9-;;/m11../s1.
What are the key properties of 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride?
2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride has a molecular weight of 769.16 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride is sourced from PubChem (CID 167614006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).