N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide

C23H28F2N2O3 — CID 68539637

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)C(O)C2
InChIInChI=1S/C23H28F2N2O3/c1-3-14-4-5-16-10-21(29)23(19(16)8-14)26-12-22(30)20(27-13(2)28)9-15-6-17(24)11-18(25)7-15/h4-8,11,20-23,26,29-30H,3,9-10,12H2,1-2H3,(H,27,28)/t20-,21?,22+,23?/m0/s1
InChIKeyKPVZUTGEJKNNJI-HNBJWRTHSA-N
MW418.48 g/mol
LogP2.18
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68539637) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68539637
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)C(O)C2
InChIInChI=1S/C23H28F2N2O3/c1-3-14-4-5-16-10-21(29)23(19(16)8-14)26-12-22(30)20(27-13(2)28)9-15-6-17(24)11-18(25)7-15/h4-8,11,20-23,26,29-30H,3,9-10,12H2,1-2H3,(H,27,28)/t20-,21?,22+,23?/m0/s1
InChIKeyKPVZUTGEJKNNJI-HNBJWRTHSA-N
XLogP2.18
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(S)-(N'-(3,5-Difluorophenylacetyl)-L-alaninyl)amino-2-(R)-indanol
CID 10177403
(2R)-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[4-(3-propan-2-ylphenyl)phenyl]methyl]butanediamide
CID 44265401
(2R)-2-[[4-(3-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
CID 44265527
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 57512157
(2R)-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[4-(3-methylphenyl)phenyl]methyl]butanediamide
CID 44265492
N-((2S,3R)-4-(1-(3-tert-butylphenyl)cyclopentylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486998
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(1-hydroxy-2-methylpropan-2-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862078
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(tetrahydrofuran-3-yl)phenyl)cyclopropylamino)butan-2-yl)acetamide
CID 52942213
N-((2S,3R)-4-(3-tert-butylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52944055
N-[(2S,3R)-4-[[(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 73350655
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-isopropylbenzylamino)butan-2-yl)acetamide
CID 54586032
N-(2-methoxy-5-methyl-2,3-dihydro-1H-inden-1-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464639

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide (CID 68539637) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide is CCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)C(O)C2.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is KPVZUTGEJKNNJI-HNBJWRTHSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-3-14-4-5-16-10-21(29)23(19(16)8-14)26-12-22(30)20(27-13(2)28)9-15-6-17(24)11-18(25)7-15/h4-8,11,20-23,26,29-30H,3,9-10,12H2,1-2H3,(H,27,28)/t20-,21?,22+,23?/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 418.48 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68539637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).