3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide

C20H20FN5O2 — CID 97012534

IUPAC3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(c1ccc(-n2cncn2)c(F)c1)N(Cc1cccnc1)C[C@@H]1CCCO1
InChIInChI=1S/C20H20FN5O2/c21-18-9-16(5-6-19(18)26-14-23-13-24-26)20(27)25(12-17-4-2-8-28-17)11-15-3-1-7-22-10-15/h1,3,5-7,9-10,13-14,17H,2,4,8,11-12H2/t17-/m0/s1
InChIKeyOFZDTGXHKQMDAW-KRWDZBQOSA-N
MW381.41 g/mol
LogP2.62
Rot. Bonds6

About 3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide

3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 97012534) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID97012534
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(c1ccc(-n2cncn2)c(F)c1)N(Cc1cccnc1)C[C@@H]1CCCO1
InChIInChI=1S/C20H20FN5O2/c21-18-9-16(5-6-19(18)26-14-23-13-24-26)20(27)25(12-17-4-2-8-28-17)11-15-3-1-7-22-10-15/h1,3,5-7,9-10,13-14,17H,2,4,8,11-12H2/t17-/m0/s1
InChIKeyOFZDTGXHKQMDAW-KRWDZBQOSA-N
XLogP2.62
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 71873267
4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55900156
2-fluoro-6-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 99582902
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
3-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 47065691
N-(oxolan-2-ylmethyl)-3-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 55899400
1-tert-butyl-N-(oxolan-2-ylmethyl)-5-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 55900542
3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 52504290
4-(2-methylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55899509
(2S)-2-(3-fluorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 94628652
2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 71890174

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide (CID 97012534) is 3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide is O=C(c1ccc(-n2cncn2)c(F)c1)N(Cc1cccnc1)C[C@@H]1CCCO1.
What is the InChIKey of 3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is OFZDTGXHKQMDAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-18-9-16(5-6-19(18)26-14-23-13-24-26)20(27)25(12-17-4-2-8-28-17)11-15-3-1-7-22-10-15/h1,3,5-7,9-10,13-14,17H,2,4,8,11-12H2/t17-/m0/s1.
What are the key properties of 3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide?
3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 381.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 97012534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).