3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide

C18H16F2N2O3 — CID 96526018

IUPAC3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cc(F)cc(F)c1)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C18H16F2N2O3/c19-12-5-11(6-13(20)8-12)18(25)21-9-16(24)22-17-14-4-2-1-3-10(14)7-15(17)23/h1-6,8,15,17,23H,7,9H2,(H,21,25)(H,22,24)/t15-,17+/m0/s1
InChIKeyCILXKSMHHOPUGB-DOTOQJQBSA-N
MW346.33 g/mol
LogP1.47
Rot. Bonds4

About 3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide

3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide (PubChem CID 96526018) has the molecular formula C18H16F2N2O3 and a molecular weight of 346.33 g/mol. Its IUPAC name is 3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide
PubChem CID96526018
Molecular FormulaC18H16F2N2O3
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC Name3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cc(F)cc(F)c1)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C18H16F2N2O3/c19-12-5-11(6-13(20)8-12)18(25)21-9-16(24)22-17-14-4-2-1-3-10(14)7-15(17)23/h1-6,8,15,17,23H,7,9H2,(H,21,25)(H,22,24)/t15-,17+/m0/s1
InChIKeyCILXKSMHHOPUGB-DOTOQJQBSA-N
XLogP1.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-N-[2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide
CID 96526023
2-(3-fluorophenyl)-N-[2-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]acetamide
CID 136512279
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 15432723
2-chloro-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 70272915
3,3,3-trifluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 103816914
2,6-difluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816872
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-hydroxyphenyl)acetamide
CID 103819076
4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
CID 23881282
2-[(4-chlorophenyl)methylcarbamoylamino]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 136516477
5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 107910801
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 111658786
N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 139796474

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide (CID 96526018) is 3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cc(F)cc(F)c1)N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is CILXKSMHHOPUGB-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H16F2N2O3/c19-12-5-11(6-13(20)8-12)18(25)21-9-16(24)22-17-14-4-2-1-3-10(14)7-15(17)23/h1-6,8,15,17,23H,7,9H2,(H,21,25)(H,22,24)/t15-,17+/m0/s1.
What are the key properties of 3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide?
3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 346.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 96526018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).