N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide

C28H36F2N2O2 — CID 49862037

IUPACN-[(2S,3R)-4-[[1-[3-[(E)-but-2-en-2-yl]phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESC/C=C(\C)/C1=CC(=CC=C1)C2(CCCCC2)NC[C@H]([C@H](CC3=CC(=CC(=C3)F)F)NC(=O)C)O
InChIInChI=1S/C28H36F2N2O2/c1-4-19(2)22-9-8-10-23(16-22)28(11-6-5-7-12-28)31-18-27(34)26(32-20(3)33)15-21-13-24(29)17-25(30)14-21/h4,8-10,13-14,16-17,26-27,31,34H,5-7,11-12,15,18H2,1-3H3,(H,32,33)/b19-4+/t26-,27+/m0/s1
InChIKeyJGGAGJGEZQIQKI-OURLZKMLSA-N
MW470.60 g/mol
LogP6.00
Rot. Bonds9

About N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide

N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide (PubChem CID 49862037) has the molecular formula C28H36F2N2O2 and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-[3-[(E)-but-2-en-2-yl]phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
PubChem CID49862037
Molecular FormulaC28H36F2N2O2
Molecular Weight470.60 g/mol
Exact Mass470.27
IUPAC NameN-[(2S,3R)-4-[[1-[3-[(E)-but-2-en-2-yl]phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESC/C=C(\C)/C1=CC(=CC=C1)C2(CCCCC2)NC[C@H]([C@H](CC3=CC(=CC(=C3)F)F)NC(=O)C)O
InChIInChI=1S/C28H36F2N2O2/c1-4-19(2)22-9-8-10-23(16-22)28(11-6-5-7-12-28)31-18-27(34)26(32-20(3)33)15-21-13-24(29)17-25(30)14-21/h4,8-10,13-14,16-17,26-27,31,34H,5-7,11-12,15,18H2,1-3H3,(H,32,33)/b19-4+/t26-,27+/m0/s1
InChIKeyJGGAGJGEZQIQKI-OURLZKMLSA-N
XLogP6.00
TPSA61.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity669

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide?
The IUPAC name of N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide (CID 49862037) is N-[(2S,3R)-4-[[1-[3-[(E)-but-2-en-2-yl]phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide?
The canonical SMILES for N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide is C/C=C(\C)/C1=CC(=CC=C1)C2(CCCCC2)NC[C@H]([C@H](CC3=CC(=CC(=C3)F)F)NC(=O)C)O.
What is the InChIKey of N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide?
The InChIKey is JGGAGJGEZQIQKI-OURLZKMLSA-N. The full InChI is InChI=1S/C28H36F2N2O2/c1-4-19(2)22-9-8-10-23(16-22)28(11-6-5-7-12-28)31-18-27(34)26(32-20(3)33)15-21-13-24(29)17-25(30)14-21/h4,8-10,13-14,16-17,26-27,31,34H,5-7,11-12,15,18H2,1-3H3,(H,32,33)/b19-4+/t26-,27+/m0/s1.
What are the key properties of N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide?
N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide has a molecular weight of 470.60 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide is sourced from PubChem (CID 49862037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).