N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide

C27H28F3N3O — CID 11539997

IUPACN-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cc(F)ccc1-2
InChIInChI=1S/C27H28F3N3O/c1-3-16-4-6-21-22-7-5-18(28)13-24(22)27(23(21)10-16)32-14-25(31)26(33-15(2)34)11-17-8-19(29)12-20(30)9-17/h4-10,12-13,25-27,32H,3,11,14,31H2,1-2H3,(H,33,34)/t25-,26+,27?/m1/s1
InChIKeyFWWDDMSOMKOZQJ-JZGSEIKYSA-N
MW467.54 g/mol
LogP4.40
Rot. Bonds8

About N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide

N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide (PubChem CID 11539997) has the molecular formula C27H28F3N3O and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide
PubChem CID11539997
Molecular FormulaC27H28F3N3O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC NameN-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cc(F)ccc1-2
InChIInChI=1S/C27H28F3N3O/c1-3-16-4-6-21-22-7-5-18(28)13-24(22)27(23(21)10-16)32-14-25(31)26(33-15(2)34)11-17-8-19(29)12-20(30)9-17/h4-10,12-13,25-27,32H,3,11,14,31H2,1-2H3,(H,33,34)/t25-,26+,27?/m1/s1
InChIKeyFWWDDMSOMKOZQJ-JZGSEIKYSA-N
XLogP4.40
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3R)-3-amino-4-[(2-cyclohexyl-9H-fluoren-9-yl)amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide
CID 68980443
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)-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)-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,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
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
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
CID 87644224
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-[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,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68540200

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide?
The IUPAC name of 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) is N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide is CCc1ccc2c(c1)C(NC[C@@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cc(F)ccc1-2.
What is the InChIKey of N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide?
The InChIKey is FWWDDMSOMKOZQJ-JZGSEIKYSA-N. The full InChI is InChI=1S/C27H28F3N3O/c1-3-16-4-6-21-22-7-5-18(28)13-24(22)27(23(21)10-16)32-14-25(31)26(33-15(2)34)11-17-8-19(29)12-20(30)9-17/h4-10,12-13,25-27,32H,3,11,14,31H2,1-2H3,(H,33,34)/t25-,26+,27?/m1/s1.
What are the key properties of N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide?
N-[(2S,3R)-3-amino-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide has a molecular weight of 467.54 g/mol, XLogP of 4.40, 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-1-(3,5-difluorophenyl)-4-[(2-ethyl-7-fluoro-9H-fluoren-9-yl)amino]butan-2-yl]acetamide is sourced from PubChem (CID 11539997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).