ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate

C27H34F2N2O4 — CID 58591289

IUPACethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
SMILESCCOC(=O)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C27H34F2N2O4/c1-3-35-26(34)20-8-7-9-21(15-20)27(10-5-4-6-11-27)30-17-25(33)24(31-18(2)32)14-19-12-22(28)16-23(29)13-19/h7-9,12-13,15-16,24-25,30,33H,3-6,10-11,14,17H2,1-2H3,(H,31,32)
InChIKeyVERBRPLCMNSRCZ-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.00
Rot. Bonds10

About ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate

ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate (PubChem CID 58591289) has the molecular formula C27H34F2N2O4 and a molecular weight of 488.58 g/mol. Its IUPAC name is ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
PubChem CID58591289
Molecular FormulaC27H34F2N2O4
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Nameethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
SMILESCCOC(=O)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C27H34F2N2O4/c1-3-35-26(34)20-8-7-9-21(15-20)27(10-5-4-6-11-27)30-17-25(33)24(31-18(2)32)14-19-12-22(28)16-23(29)13-19/h7-9,12-13,15-16,24-25,30,33H,3-6,10-11,14,17H2,1-2H3,(H,31,32)
InChIKeyVERBRPLCMNSRCZ-UHFFFAOYSA-N
XLogP4.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate with MolForge

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Related Compounds

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591457
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591525
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
CID 58591279
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide;ethyl acetate
CID 162136939
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate?
The IUPAC name of ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate (CID 58591289) is ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate.
What is the SMILES notation for ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate?
The canonical SMILES for ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate is CCOC(=O)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1.
What is the InChIKey of ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate?
The InChIKey is VERBRPLCMNSRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2O4/c1-3-35-26(34)20-8-7-9-21(15-20)27(10-5-4-6-11-27)30-17-25(33)24(31-18(2)32)14-19-12-22(28)16-23(29)13-19/h7-9,12-13,15-16,24-25,30,33H,3-6,10-11,14,17H2,1-2H3,(H,31,32).
What are the key properties of ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate?
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate has a molecular weight of 488.58 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate is sourced from PubChem (CID 58591289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).