6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide

C18H21FN3O2+ — CID 7382822

IUPAC6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1ccc(NCc2ccc(F)cc2)[nH+]c1
InChIInChI=1S/C18H20FN3O2/c19-15-6-3-13(4-7-15)10-20-17-8-5-14(11-21-17)18(23)22-12-16-2-1-9-24-16/h3-8,11,16H,1-2,9-10,12H2,(H,20,21)(H,22,23)/p+1/t16-/m1/s1
InChIKeyYTTHEKBVLPYYAU-MRXNPFEDSA-O
MW330.38 g/mol
LogP2.16
Rot. Bonds6

About 6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide

6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide (PubChem CID 7382822) has the molecular formula C18H21FN3O2+ and a molecular weight of 330.38 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
PubChem CID7382822
Molecular FormulaC18H21FN3O2+
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1ccc(NCc2ccc(F)cc2)[nH+]c1
InChIInChI=1S/C18H20FN3O2/c19-15-6-3-13(4-7-15)10-20-17-8-5-14(11-21-17)18(23)22-12-16-2-1-9-24-16/h3-8,11,16H,1-2,9-10,12H2,(H,20,21)(H,22,23)/p+1/t16-/m1/s1
InChIKeyYTTHEKBVLPYYAU-MRXNPFEDSA-O
XLogP2.16
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-fluorophenyl)methylamino]-N-[[(2S)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
CID 7382821
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
6-[(4-fluorophenyl)methylamino]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109343891
N-[[(2S)-oxolan-2-yl]methyl]-6-pyrrolidin-1-ylpyridin-1-ium-3-carboxamide
CID 7130464
2-[2-(4-fluorophenyl)ethylamino]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252355
2-(4-fluorophenyl)-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]ethyl]acetamide
CID 95158538
3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 40649827
4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580
[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid
CID 99773201
trifluoro-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]boranuide
CID 99738286
2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690
6-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
CID 7130482

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide (CID 7382822) is 6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide is O=C(NC[C@H]1CCCO1)c1ccc(NCc2ccc(F)cc2)[nH+]c1.
What is the InChIKey of 6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
The InChIKey is YTTHEKBVLPYYAU-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H20FN3O2/c19-15-6-3-13(4-7-15)10-20-17-8-5-14(11-21-17)18(23)22-12-16-2-1-9-24-16/h3-8,11,16H,1-2,9-10,12H2,(H,20,21)(H,22,23)/p+1/t16-/m1/s1.
What are the key properties of 6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide has a molecular weight of 330.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methylamino]-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 7382822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).