1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide

C23H35F2N3O3 — CID 69406105

IUPAC1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(C(=O)NCC(C)C)CCCCC1
InChIInChI=1S/C23H35F2N3O3/c1-15(2)13-26-22(31)23(7-5-4-6-8-23)27-14-21(30)20(28-16(3)29)11-17-9-18(24)12-19(25)10-17/h9-10,12,15,20-21,27,30H,4-8,11,13-14H2,1-3H3,(H,26,31)(H,28,29)
InChIKeyHFVBXNXFAYDKFD-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.44
Rot. Bonds10

About 1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide

1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide (PubChem CID 69406105) has the molecular formula C23H35F2N3O3 and a molecular weight of 439.55 g/mol. Its IUPAC name is 1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide
PubChem CID69406105
Molecular FormulaC23H35F2N3O3
Molecular Weight439.55 g/mol
Exact Mass439.26
IUPAC Name1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(C(=O)NCC(C)C)CCCCC1
InChIInChI=1S/C23H35F2N3O3/c1-15(2)13-26-22(31)23(7-5-4-6-8-23)27-14-21(30)20(28-16(3)29)11-17-9-18(24)12-19(25)10-17/h9-10,12,15,20-21,27,30H,4-8,11,13-14H2,1-3H3,(H,26,31)(H,28,29)
InChIKeyHFVBXNXFAYDKFD-UHFFFAOYSA-N
XLogP2.44
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexane-1-carboxylic acid
CID 69408618
4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide
CID 69403915
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-yl]acetamide
CID 58591392
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
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,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-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
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
[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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide (CID 69406105) is 1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(C(=O)NCC(C)C)CCCCC1.
What is the InChIKey of 1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide?
The InChIKey is HFVBXNXFAYDKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F2N3O3/c1-15(2)13-26-22(31)23(7-5-4-6-8-23)27-14-21(30)20(28-16(3)29)11-17-9-18(24)12-19(25)10-17/h9-10,12,15,20-21,27,30H,4-8,11,13-14H2,1-3H3,(H,26,31)(H,28,29).
What are the key properties of 1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide?
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 69406105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).