4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide

C27H30FN3O3 — CID 93207843

IUPAC4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(Cc1c(-c2ccccc2)noc1N1CCCCC1)C[C@@H]1CCCO1
InChIInChI=1S/C27H30FN3O3/c28-22-13-11-21(12-14-22)26(32)31(18-23-10-7-17-33-23)19-24-25(20-8-3-1-4-9-20)29-34-27(24)30-15-5-2-6-16-30/h1,3-4,8-9,11-14,23H,2,5-7,10,15-19H2/t23-/m0/s1
InChIKeyYJINLGBSJSFEMY-QHCPKHFHSA-N
MW463.55 g/mol
LogP5.29
Rot. Bonds7

About 4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide

4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide (PubChem CID 93207843) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
PubChem CID93207843
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(Cc1c(-c2ccccc2)noc1N1CCCCC1)C[C@@H]1CCCO1
InChIInChI=1S/C27H30FN3O3/c28-22-13-11-21(12-14-22)26(32)31(18-23-10-7-17-33-23)19-24-25(20-8-3-1-4-9-20)29-34-27(24)30-15-5-2-6-16-30/h1,3-4,8-9,11-14,23H,2,5-7,10,15-19H2/t23-/m0/s1
InChIKeyYJINLGBSJSFEMY-QHCPKHFHSA-N
XLogP5.29
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46023678
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]cyclopropanecarboxamide
CID 93207861
N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]furan-2-carboxamide
CID 46023666
4-fluoro-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93223098
4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93222275
N-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93206867
4-fluoro-N-(furan-2-ylmethyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46153491
N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93207790
4-fluoro-N-(2-morpholin-4-ylethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027755
N-(cyclopropylmethyl)-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 46023597
N-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42818830
4-methyl-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46028612

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide (CID 93207843) is 4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide is O=C(c1ccc(F)cc1)N(Cc1c(-c2ccccc2)noc1N1CCCCC1)C[C@@H]1CCCO1.
What is the InChIKey of 4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The InChIKey is YJINLGBSJSFEMY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30FN3O3/c28-22-13-11-21(12-14-22)26(32)31(18-23-10-7-17-33-23)19-24-25(20-8-3-1-4-9-20)29-34-27(24)30-15-5-2-6-16-30/h1,3-4,8-9,11-14,23H,2,5-7,10,15-19H2/t23-/m0/s1.
What are the key properties of 4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide has a molecular weight of 463.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide is sourced from PubChem (CID 93207843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).