N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide

C19H21F2N3O — CID 53149087

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N3O/c20-16-7-6-15(11-17(16)21)19(25)23-13-14-5-8-18(22-12-14)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13H2,(H,23,25)
InChIKeyBCFVXOVFTXPWDR-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.67
Rot. Bonds4

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide (PubChem CID 53149087) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
PubChem CID53149087
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N3O/c20-16-7-6-15(11-17(16)21)19(25)23-13-14-5-8-18(22-12-14)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13H2,(H,23,25)
InChIKeyBCFVXOVFTXPWDR-UHFFFAOYSA-N
XLogP3.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 71842572
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
4-ethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528026
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide
CID 71842550
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153
4-ethoxy-3-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735122
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(difluoromethoxy)benzamide
CID 55749833
3-(difluoromethoxy)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735183
4-prop-2-enoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37480846
4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482686
3,5-dichloro-4-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735028
4-chloro-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]benzamide
CID 17424871

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide (CID 53149087) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide is O=C(NCc1ccc(N2CCCCCC2)nc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide?
The InChIKey is BCFVXOVFTXPWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O/c20-16-7-6-15(11-17(16)21)19(25)23-13-14-5-8-18(22-12-14)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13H2,(H,23,25).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide has a molecular weight of 345.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 53149087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).