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

C28H27F5N2O2 — CID 68538559

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(C(F)(F)F)c1-2
InChIInChI=1S/C28H27F5N2O2/c1-3-16-7-8-20-22(11-16)27(21-5-4-6-23(26(20)21)28(31,32)33)34-14-25(37)24(35-15(2)36)12-17-9-18(29)13-19(30)10-17/h4-11,13,24-25,27,34,37H,3,12,14H2,1-2H3,(H,35,36)/t24-,25-,27?/m0/s1
InChIKeyQHYVPRDWSULCJW-MVAOMIMOSA-N
MW518.53 g/mol
LogP5.31
Rot. Bonds8

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68538559) has the molecular formula C28H27F5N2O2 and a molecular weight of 518.53 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68538559
Molecular FormulaC28H27F5N2O2
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(C(F)(F)F)c1-2
InChIInChI=1S/C28H27F5N2O2/c1-3-16-7-8-20-22(11-16)27(21-5-4-6-23(26(20)21)28(31,32)33)34-14-25(37)24(35-15(2)36)12-17-9-18(29)13-19(30)10-17/h4-11,13,24-25,27,34,37H,3,12,14H2,1-2H3,(H,35,36)/t24-,25-,27?/m0/s1
InChIKeyQHYVPRDWSULCJW-MVAOMIMOSA-N
XLogP5.31
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.31
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,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-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58909297
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525
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,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,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68540200
N-[4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3-fluoro-5-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide
CID 11546117
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68696804
N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)-3-hydroxypropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 72683015
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-ethylspiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68695071
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 58909387

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 68538559) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide is CCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(C(F)(F)F)c1-2.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is QHYVPRDWSULCJW-MVAOMIMOSA-N. The full InChI is InChI=1S/C28H27F5N2O2/c1-3-16-7-8-20-22(11-16)27(21-5-4-6-23(26(20)21)28(31,32)33)34-14-25(37)24(35-15(2)36)12-17-9-18(29)13-19(30)10-17/h4-11,13,24-25,27,34,37H,3,12,14H2,1-2H3,(H,35,36)/t24-,25-,27?/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 518.53 g/mol, XLogP of 5.31, 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-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68538559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).