N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide

C28H32F2N2O2S — CID 10368645

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3ccsc3)c2)CCCCC1
InChIInChI=1S/C28H32F2N2O2S/c1-19(33)32-26(14-20-12-24(29)16-25(30)13-20)27(34)17-31-28(9-3-2-4-10-28)23-7-5-6-21(15-23)22-8-11-35-18-22/h5-8,11-13,15-16,18,26-27,31,34H,2-4,9-10,14,17H2,1H3,(H,32,33)/t26-,27+/m0/s1
InChIKeyMMERFYVNJACFER-RRPNLBNLSA-N
MW498.64 g/mol
LogP5.55
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 10368645) has the molecular formula C28H32F2N2O2S and a molecular weight of 498.64 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID10368645
Molecular FormulaC28H32F2N2O2S
Molecular Weight498.64 g/mol
Exact Mass498.22
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3ccsc3)c2)CCCCC1
InChIInChI=1S/C28H32F2N2O2S/c1-19(33)32-26(14-20-12-24(29)16-25(30)13-20)27(34)17-31-28(9-3-2-4-10-28)23-7-5-6-21(15-23)22-8-11-35-18-22/h5-8,11-13,15-16,18,26-27,31,34H,2-4,9-10,14,17H2,1H3,(H,32,33)/t26-,27+/m0/s1
InChIKeyMMERFYVNJACFER-RRPNLBNLSA-N
XLogP5.55
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (CID 10368645) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3ccsc3)c2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is MMERFYVNJACFER-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H32F2N2O2S/c1-19(33)32-26(14-20-12-24(29)16-25(30)13-20)27(34)17-31-28(9-3-2-4-10-28)23-7-5-6-21(15-23)22-8-11-35-18-22/h5-8,11-13,15-16,18,26-27,31,34H,2-4,9-10,14,17H2,1H3,(H,32,33)/t26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 498.64 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 10368645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).