N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide

C25H32F2N2O2S — CID 58591254

IUPACN-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESC=C(C)c1csc(C2(NC[C@@H](O)[C@@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C25H32F2N2O2S/c1-16(2)19-12-24(32-15-19)25(7-5-4-6-8-25)28-14-23(31)22(29-17(3)30)11-18-9-20(26)13-21(27)10-18/h9-10,12-13,15,22-23,28,31H,1,4-8,11,14H2,2-3H3,(H,29,30)/t22-,23-/m1/s1
InChIKeyBXJSMOSEUXJTPI-DHIUTWEWSA-N
MW462.61 g/mol
LogP4.92
Rot. Bonds9

About N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide

N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 58591254) has the molecular formula C25H32F2N2O2S and a molecular weight of 462.61 g/mol. Its IUPAC name is N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID58591254
Molecular FormulaC25H32F2N2O2S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC NameN-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESC=C(C)c1csc(C2(NC[C@@H](O)[C@@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C25H32F2N2O2S/c1-16(2)19-12-24(32-15-19)25(7-5-4-6-8-25)28-14-23(31)22(29-17(3)30)11-18-9-20(26)13-21(27)10-18/h9-10,12-13,15,22-23,28,31H,1,4-8,11,14H2,2-3H3,(H,29,30)/t22-,23-/m1/s1
InChIKeyBXJSMOSEUXJTPI-DHIUTWEWSA-N
XLogP4.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide (CID 58591254) is N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide is C=C(C)c1csc(C2(NC[C@@H](O)[C@@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1.
What is the InChIKey of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is BXJSMOSEUXJTPI-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H32F2N2O2S/c1-16(2)19-12-24(32-15-19)25(7-5-4-6-8-25)28-14-23(31)22(29-17(3)30)11-18-9-20(26)13-21(27)10-18/h9-10,12-13,15,22-23,28,31H,1,4-8,11,14H2,2-3H3,(H,29,30)/t22-,23-/m1/s1.
What are the key properties of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide?
N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 462.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(4-prop-1-en-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 58591254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).