N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

C26H30F2N4O2 — CID 68667896

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCCc2ccc(-c3nccn3C)cc21
InChIInChI=1S/C26H30F2N4O2/c1-16(33)31-24(12-17-10-20(27)14-21(28)11-17)25(34)15-30-23-5-3-4-18-6-7-19(13-22(18)23)26-29-8-9-32(26)2/h6-11,13-14,23-25,30,34H,3-5,12,15H2,1-2H3,(H,31,33)/t23?,24-,25+/m0/s1
InChIKeyMRIAAOIFDVSNBG-NCPLZGKYSA-N
MW468.55 g/mol
LogP3.44
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (PubChem CID 68667896) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
PubChem CID68667896
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCCc2ccc(-c3nccn3C)cc21
InChIInChI=1S/C26H30F2N4O2/c1-16(33)31-24(12-17-10-20(27)14-21(28)11-17)25(34)15-30-23-5-3-4-18-6-7-19(13-22(18)23)26-29-8-9-32(26)2/h6-11,13-14,23-25,30,34H,3-5,12,15H2,1-2H3,(H,31,33)/t23?,24-,25+/m0/s1
InChIKeyMRIAAOIFDVSNBG-NCPLZGKYSA-N
XLogP3.44
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68667897
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68667783
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 11562135
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]acetamide
CID 11634112
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 11504457
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)-4-[[(1S)-7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 73356673
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68668407
N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 10341947
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-[[(1S)-7-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68536310
N-[4-[(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11503190

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (CID 68667896) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCCc2ccc(-c3nccn3C)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The InChIKey is MRIAAOIFDVSNBG-NCPLZGKYSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-16(33)31-24(12-17-10-20(27)14-21(28)11-17)25(34)15-30-23-5-3-4-18-6-7-19(13-22(18)23)26-29-8-9-32(26)2/h6-11,13-14,23-25,30,34H,3-5,12,15H2,1-2H3,(H,31,33)/t23?,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide has a molecular weight of 468.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68667896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).