3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide

C27H26F2N2O3 — CID 93329337

IUPAC3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
SMILESO=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccc(F)c2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C27H26F2N2O3/c28-22-6-1-4-20(14-22)18-31(27(33)21-5-2-7-23(29)16-21)24-11-9-19(10-12-24)15-26(32)30-17-25-8-3-13-34-25/h1-2,4-7,9-12,14,16,25H,3,8,13,15,17-18H2,(H,30,32)/t25-/m0/s1
InChIKeyXIEYVKKYGWKNGH-VWLOTQADSA-N
MW464.51 g/mol
LogP4.65
Rot. Bonds8

About 3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide

3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide (PubChem CID 93329337) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
PubChem CID93329337
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
SMILESO=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccc(F)c2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C27H26F2N2O3/c28-22-6-1-4-20(14-22)18-31(27(33)21-5-2-7-23(29)16-21)24-11-9-19(10-12-24)15-26(32)30-17-25-8-3-13-34-25/h1-2,4-7,9-12,14,16,25H,3,8,13,15,17-18H2,(H,30,32)/t25-/m0/s1
InChIKeyXIEYVKKYGWKNGH-VWLOTQADSA-N
XLogP4.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-3-methoxy-N-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
CID 93291337
3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46057014
N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 42852869
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 46045890
N-[3-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 46162461
2-[4-[benzyl-(2-methoxyacetyl)amino]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 42852868
2-[(3-fluorophenyl)methylsulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94087831
2-(N-acetyl-3-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113177577
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 42859509
1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
CID 16554021
N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]thiophene-2-carboxamide
CID 93329370
N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46056725

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide (CID 93329337) is 3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide is O=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccc(F)c2)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of 3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide?
The InChIKey is XIEYVKKYGWKNGH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c28-22-6-1-4-20(14-22)18-31(27(33)21-5-2-7-23(29)16-21)24-11-9-19(10-12-24)15-26(32)30-17-25-8-3-13-34-25/h1-2,4-7,9-12,14,16,25H,3,8,13,15,17-18H2,(H,30,32)/t25-/m0/s1.
What are the key properties of 3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide?
3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide has a molecular weight of 464.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide is sourced from PubChem (CID 93329337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).