2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C36H37F4N5O4 — CID 159619738

IUPAC2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(C3CCNC3)cc2)c(F)c1.O=C(Nc1ccc(C2CCNC2)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H18F3N3O2.C18H19FN2O2/c19-18(20,21)11-26-16-6-3-14(10-23-16)17(25)24-15-4-1-12(2-5-15)13-7-8-22-9-13;1-23-15-6-7-16(17(19)10-15)18(22)21-14-4-2-12(3-5-14)13-8-9-20-11-13/h1-6,10,13,22H,7-9,11H2,(H,24,25);2-7,10,13,20H,8-9,11H2,1H3,(H,21,22)
InChIKeyMNSWPFGYIUEELZ-UHFFFAOYSA-N
MW679.72 g/mol
LogP6.52
Rot. Bonds9

About 2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 159619738) has the molecular formula C36H37F4N5O4 and a molecular weight of 679.72 g/mol. Its IUPAC name is 2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID159619738
Molecular FormulaC36H37F4N5O4
Molecular Weight679.72 g/mol
Exact Mass679.28
IUPAC Name2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(C3CCNC3)cc2)c(F)c1.O=C(Nc1ccc(C2CCNC2)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H18F3N3O2.C18H19FN2O2/c19-18(20,21)11-26-16-6-3-14(10-23-16)17(25)24-15-4-1-12(2-5-15)13-7-8-22-9-13;1-23-15-6-7-16(17(19)10-15)18(22)21-14-4-2-12(3-5-14)13-8-9-20-11-13/h1-6,10,13,22H,7-9,11H2,(H,24,25);2-7,10,13,20H,8-9,11H2,1H3,(H,21,22)
InChIKeyMNSWPFGYIUEELZ-UHFFFAOYSA-N
XLogP6.52
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

YM-244769
CID 11442117
N-[3,3-Bis-(4-fluorophenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
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N-(3,3-diphenylpropyl)-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 45487797
N-ethyl-6-(4-fluorophenoxy)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 23728806
6-[4-[[2-(3-Fluorophenyl)ethylamino]methyl]phenoxy]pyridine-3-carboxamide
CID 68745274
2-[(4-prop-2-enoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 6471437
[5-Methyl-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid
CID 137641307
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 137645324
[5-Fluoro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid
CID 137646352
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 137656064
[4-Fluoro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid
CID 137658606
3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 140856214

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of 2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 159619738) is 2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for 2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is COc1ccc(C(=O)Nc2ccc(C3CCNC3)cc2)c(F)c1.O=C(Nc1ccc(C2CCNC2)cc1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is MNSWPFGYIUEELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2.C18H19FN2O2/c19-18(20,21)11-26-16-6-3-14(10-23-16)17(25)24-15-4-1-12(2-5-15)13-7-8-22-9-13;1-23-15-6-7-16(17(19)10-15)18(22)21-14-4-2-12(3-5-14)13-8-9-20-11-13/h1-6,10,13,22H,7-9,11H2,(H,24,25);2-7,10,13,20H,8-9,11H2,1H3,(H,21,22).
What are the key properties of 2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 679.72 g/mol, XLogP of 6.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxy-N-(4-pyrrolidin-3-ylphenyl)benzamide;N-(4-pyrrolidin-3-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 159619738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).