N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide

C31H35F2N3O — CID 68980443

IUPACN-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](N)CNC1c2ccccc2-c2ccc(C3CCCCC3)cc21
InChIInChI=1S/C31H35F2N3O/c1-19(37)36-30(15-20-13-23(32)17-24(33)14-20)29(34)18-35-31-27-10-6-5-9-25(27)26-12-11-22(16-28(26)31)21-7-3-2-4-8-21/h5-6,9-14,16-17,21,29-31,35H,2-4,7-8,15,18,34H2,1H3,(H,36,37)/t29-,30+,31?/m1/s1
InChIKeySBKBZYGATZEPPN-AWZUCMKVSA-N
MW503.64 g/mol
LogP5.75
Rot. Bonds8

About N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide

N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide (PubChem CID 68980443) has the molecular formula C31H35F2N3O and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide
PubChem CID68980443
Molecular FormulaC31H35F2N3O
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC NameN-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](N)CNC1c2ccccc2-c2ccc(C3CCCCC3)cc21
InChIInChI=1S/C31H35F2N3O/c1-19(37)36-30(15-20-13-23(32)17-24(33)14-20)29(34)18-35-31-27-10-6-5-9-25(27)26-12-11-22(16-28(26)31)21-7-3-2-4-8-21/h5-6,9-14,16-17,21,29-31,35H,2-4,7-8,15,18,34H2,1H3,(H,36,37)/t29-,30+,31?/m1/s1
InChIKeySBKBZYGATZEPPN-AWZUCMKVSA-N
XLogP5.75
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide
CID 11539997
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)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide
CID 161273420
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538559
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-[3-amino-1-(3,5-difluorophenyl)-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylamino]butan-2-yl]acetamide
CID 73050745
N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylamino]butan-2-yl]acetamide
CID 68981314
N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide
CID 11663386
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,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
1-(4-cyclobutylphenyl)-2-(3,5-difluorophenyl)ethanamine
CID 116506014
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide (CID 68980443) is N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](N)CNC1c2ccccc2-c2ccc(C3CCCCC3)cc21.
What is the InChIKey of N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide?
The InChIKey is SBKBZYGATZEPPN-AWZUCMKVSA-N. The full InChI is InChI=1S/C31H35F2N3O/c1-19(37)36-30(15-20-13-23(32)17-24(33)14-20)29(34)18-35-31-27-10-6-5-9-25(27)26-12-11-22(16-28(26)31)21-7-3-2-4-8-21/h5-6,9-14,16-17,21,29-31,35H,2-4,7-8,15,18,34H2,1H3,(H,36,37)/t29-,30+,31?/m1/s1.
What are the key properties of N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide?
N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide has a molecular weight of 503.64 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide is sourced from PubChem (CID 68980443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).