N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide

C25H33F2N3O2 — CID 68536139

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCNc2ccc(CC(C)C)cc21
InChIInChI=1S/C25H33F2N3O2/c1-15(2)8-17-4-5-22-21(11-17)23(6-7-28-22)29-14-25(32)24(30-16(3)31)12-18-9-19(26)13-20(27)10-18/h4-5,9-11,13,15,23-25,28-29,32H,6-8,12,14H2,1-3H3,(H,30,31)/t23-,24-,25+/m0/s1
InChIKeyQXRVGWYAXZSNLK-CCDWMCETSA-N
MW445.55 g/mol
LogP3.72
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide (PubChem CID 68536139) has the molecular formula C25H33F2N3O2 and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide
PubChem CID68536139
Molecular FormulaC25H33F2N3O2
Molecular Weight445.55 g/mol
Exact Mass445.25
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCNc2ccc(CC(C)C)cc21
InChIInChI=1S/C25H33F2N3O2/c1-15(2)8-17-4-5-22-21(11-17)23(6-7-28-22)29-14-25(32)24(30-16(3)31)12-18-9-19(26)13-20(27)10-18/h4-5,9-11,13,15,23-25,28-29,32H,6-8,12,14H2,1-3H3,(H,30,31)/t23-,24-,25+/m0/s1
InChIKeyQXRVGWYAXZSNLK-CCDWMCETSA-N
XLogP3.72
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-7-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68539739
N-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87535647
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10319857
methyl (2R)-3-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 150555067
N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[[(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68979086
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68534506
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68536310
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
N-[4-[(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11503190
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]acetamide
CID 68667937

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide (CID 68536139) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCNc2ccc(CC(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is QXRVGWYAXZSNLK-CCDWMCETSA-N. The full InChI is InChI=1S/C25H33F2N3O2/c1-15(2)8-17-4-5-22-21(11-17)23(6-7-28-22)29-14-25(32)24(30-16(3)31)12-18-9-19(26)13-20(27)10-18/h4-5,9-11,13,15,23-25,28-29,32H,6-8,12,14H2,1-3H3,(H,30,31)/t23-,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 445.55 g/mol, XLogP of 3.72, 9 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)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68536139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).