N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide

C28H34F2N4O2 — CID 58591252

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3cc(C)cn3)c2)CCCCC1
InChIInChI=1S/C28H34F2N4O2/c1-19-16-32-34(18-19)25-8-6-7-22(14-25)28(9-4-3-5-10-28)31-17-27(36)26(33-20(2)35)13-21-11-23(29)15-24(30)12-21/h6-8,11-12,14-16,18,26-27,31,36H,3-5,9-10,13,17H2,1-2H3,(H,33,35)
InChIKeyXLSRGMWHXIJRON-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.32
Rot. Bonds9

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 58591252) has the molecular formula C28H34F2N4O2 and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID58591252
Molecular FormulaC28H34F2N4O2
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3cc(C)cn3)c2)CCCCC1
InChIInChI=1S/C28H34F2N4O2/c1-19-16-32-34(18-19)25-8-6-7-22(14-25)28(9-4-3-5-10-28)31-17-27(36)26(33-20(2)35)13-21-11-23(29)15-24(30)12-21/h6-8,11-12,14-16,18,26-27,31,36H,3-5,9-10,13,17H2,1-2H3,(H,33,35)
InChIKeyXLSRGMWHXIJRON-UHFFFAOYSA-N
XLogP4.32
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide (CID 58591252) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3cc(C)cn3)c2)CCCCC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is XLSRGMWHXIJRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O2/c1-19-16-32-34(18-19)25-8-6-7-22(14-25)28(9-4-3-5-10-28)31-17-27(36)26(33-20(2)35)13-21-11-23(29)15-24(30)12-21/h6-8,11-12,14-16,18,26-27,31,36H,3-5,9-10,13,17H2,1-2H3,(H,33,35).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 496.60 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(4-methylpyrazol-1-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 58591252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).