N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide

C28H30F2N2O2 — CID 68540200

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(C)(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1ccccc1-2
InChIInChI=1S/C28H30F2N2O2/c1-4-18-9-10-23-22-7-5-6-8-24(22)28(3,25(23)13-18)31-16-27(34)26(32-17(2)33)14-19-11-20(29)15-21(30)12-19/h5-13,15,26-27,31,34H,4,14,16H2,1-3H3,(H,32,33)/t26-,27-,28?/m0/s1
InChIKeyFFCLAKQJARATFW-ZLBDCPSSSA-N
MW464.56 g/mol
LogP4.47
Rot. Bonds8

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68540200) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68540200
Molecular FormulaC28H30F2N2O2
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(C)(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1ccccc1-2
InChIInChI=1S/C28H30F2N2O2/c1-4-18-9-10-23-22-7-5-6-8-24(22)28(3,25(23)13-18)31-16-27(34)26(32-17(2)33)14-19-11-20(29)15-21(30)12-19/h5-13,15,26-27,31,34H,4,14,16H2,1-3H3,(H,32,33)/t26-,27-,28?/m0/s1
InChIKeyFFCLAKQJARATFW-ZLBDCPSSSA-N
XLogP4.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-methyl-2-propylcyclopropyl)amino]butan-2-yl]acetamide
CID 16656862
N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)-3-hydroxypropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 72683015
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexane-1-carboxylic acid
CID 69408618
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-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58909297

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide (CID 68540200) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide is CCc1ccc2c(c1)C(C)(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1ccccc1-2.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is FFCLAKQJARATFW-ZLBDCPSSSA-N. The full InChI is InChI=1S/C28H30F2N2O2/c1-4-18-9-10-23-22-7-5-6-8-24(22)28(3,25(23)13-18)31-16-27(34)26(32-17(2)33)14-19-11-20(29)15-21(30)12-19/h5-13,15,26-27,31,34H,4,14,16H2,1-3H3,(H,32,33)/t26-,27-,28?/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 464.56 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68540200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).