3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide

C18H17F4N3O3 — CID 170688004

IUPAC3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cnc(N3CCCC3)c(C(F)(F)F)c2)cc(F)c1O
InChIInChI=1S/C18H17F4N3O3/c1-28-14-7-10(6-13(19)15(14)26)17(27)24-11-8-12(18(20,21)22)16(23-9-11)25-4-2-3-5-25/h6-9,26H,2-5H2,1H3,(H,24,27)
InChIKeyCFPIBJMMFYBQTH-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.81
Rot. Bonds4

About 3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide

3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 170688004) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID170688004
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Name3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cnc(N3CCCC3)c(C(F)(F)F)c2)cc(F)c1O
InChIInChI=1S/C18H17F4N3O3/c1-28-14-7-10(6-13(19)15(14)26)17(27)24-11-8-12(18(20,21)22)16(23-9-11)25-4-2-3-5-25/h6-9,26H,2-5H2,1H3,(H,24,27)
InChIKeyCFPIBJMMFYBQTH-UHFFFAOYSA-N
XLogP3.81
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(8-azabicyclo[3.2.1]octan-8-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide
CID 155620427
N-[6-(3,3-dimethyl-2H-indol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-fluoro-5-formyl-4-hydroxybenzamide
CID 155143344
N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide
CID 77014415
2-(azepan-1-yl)-N-(5-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525911
prop-2-ynyl N-[6-morpholin-4-yl-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 534180
N-(3-fluoro-4-piperidin-1-ylphenyl)-3,4,5-trimethoxybenzamide
CID 17027234
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide
CID 155620473
N-(3,5-dimethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959323
3,4-difluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53164633
3-fluoro-4-hydroxy-5-methoxy-N-(6-spiro[2H-indole-3,1'-cyclopropane]-1-yl-3-pyridinyl)benzamide
CID 155620399
2-(azetidin-1-yl)-5-methyl-3-(trifluoromethyl)pyridine
CID 130243856
N-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-5-[(3-fluoro-5-pyrrolidin-1-ylbenzoyl)amino]-N-methoxy-2-methylpyridine-3-carboxamide
CID 16665838

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of 3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 170688004) is 3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide is COc1cc(C(=O)Nc2cnc(N3CCCC3)c(C(F)(F)F)c2)cc(F)c1O.
What is the InChIKey of 3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is CFPIBJMMFYBQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c1-28-14-7-10(6-13(19)15(14)26)17(27)24-11-8-12(18(20,21)22)16(23-9-11)25-4-2-3-5-25/h6-9,26H,2-5H2,1H3,(H,24,27).
What are the key properties of 3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide?
3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 399.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 170688004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).