N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C29H37F5N2O2 — CID 58591470

IUPACN-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2ccc(C(F)(F)F)c(C(C)(C)C)c2)CCCCC1
InChIInChI=1S/C29H37F5N2O2/c1-18(37)36-25(14-19-12-21(30)16-22(31)13-19)26(38)17-35-28(10-6-5-7-11-28)20-8-9-23(29(32,33)34)24(15-20)27(2,3)4/h8-9,12-13,15-16,25-26,35,38H,5-7,10-11,14,17H2,1-4H3,(H,36,37)
InChIKeyUJYXAFHVGBJTDR-UHFFFAOYSA-N
MW540.62 g/mol
LogP6.14
Rot. Bonds8

About N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 58591470) has the molecular formula C29H37F5N2O2 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID58591470
Molecular FormulaC29H37F5N2O2
Molecular Weight540.62 g/mol
Exact Mass540.28
IUPAC NameN-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2ccc(C(F)(F)F)c(C(C)(C)C)c2)CCCCC1
InChIInChI=1S/C29H37F5N2O2/c1-18(37)36-25(14-19-12-21(30)16-22(31)13-19)26(38)17-35-28(10-6-5-7-11-28)20-8-9-23(29(32,33)34)24(15-20)27(2,3)4/h8-9,12-13,15-16,25-26,35,38H,5-7,10-11,14,17H2,1-4H3,(H,36,37)
InChIKeyUJYXAFHVGBJTDR-UHFFFAOYSA-N
XLogP6.14
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
N-[4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591290
N-[4-[[1-(3-tert-butyl-5-chlorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591413
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-yl]acetamide
CID 58591392
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
CID 58591289
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591457

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 58591470) is N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2ccc(C(F)(F)F)c(C(C)(C)C)c2)CCCCC1.
What is the InChIKey of N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is UJYXAFHVGBJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F5N2O2/c1-18(37)36-25(14-19-12-21(30)16-22(31)13-19)26(38)17-35-28(10-6-5-7-11-28)20-8-9-23(29(32,33)34)24(15-20)27(2,3)4/h8-9,12-13,15-16,25-26,35,38H,5-7,10-11,14,17H2,1-4H3,(H,36,37).
What are the key properties of N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 540.62 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[3-tert-butyl-4-(trifluoromethyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58591470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).