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

C26H31F2N5O2 — CID 58591375

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ncn[nH]3)c2)CCCCC1
InChIInChI=1S/C26H31F2N5O2/c1-17(34)32-23(12-18-10-21(27)14-22(28)11-18)24(35)15-30-26(8-3-2-4-9-26)20-7-5-6-19(13-20)25-29-16-31-33-25/h5-7,10-11,13-14,16,23-24,30,35H,2-4,8-9,12,15H2,1H3,(H,32,34)(H,29,31,33)
InChIKeyZKQHHSRAYUXURT-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.61
Rot. Bonds9

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

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 58591375) has the molecular formula C26H31F2N5O2 and a molecular weight of 483.56 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID58591375
Molecular FormulaC26H31F2N5O2
Molecular Weight483.56 g/mol
Exact Mass483.24
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ncn[nH]3)c2)CCCCC1
InChIInChI=1S/C26H31F2N5O2/c1-17(34)32-23(12-18-10-21(27)14-22(28)11-18)24(35)15-30-26(8-3-2-4-9-26)20-7-5-6-19(13-20)25-29-16-31-33-25/h5-7,10-11,13-14,16,23-24,30,35H,2-4,8-9,12,15H2,1H3,(H,32,34)(H,29,31,33)
InChIKeyZKQHHSRAYUXURT-UHFFFAOYSA-N
XLogP3.61
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.61
H-Bond Donors ≤ 54
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-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide (CID 58591375) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ncn[nH]3)c2)CCCCC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is ZKQHHSRAYUXURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O2/c1-17(34)32-23(12-18-10-21(27)14-22(28)11-18)24(35)15-30-26(8-3-2-4-9-26)20-7-5-6-19(13-20)25-29-16-31-33-25/h5-7,10-11,13-14,16,23-24,30,35H,2-4,8-9,12,15H2,1H3,(H,32,34)(H,29,31,33).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 483.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 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-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 58591375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).