(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol

C20H26F2N2OS — CID 58591409

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccsc2)CCCCC1
InChIInChI=1S/C20H26F2N2OS/c21-16-8-14(9-17(22)11-16)10-18(23)19(25)12-24-20(5-2-1-3-6-20)15-4-7-26-13-15/h4,7-9,11,13,18-19,24-25H,1-3,5-6,10,12,23H2/t18-,19+/m0/s1
InChIKeyXPJUQLOMPQAXCL-RBUKOAKNSA-N
MW380.50 g/mol
LogP3.71
Rot. Bonds7

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol (PubChem CID 58591409) has the molecular formula C20H26F2N2OS and a molecular weight of 380.50 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol
PubChem CID58591409
Molecular FormulaC20H26F2N2OS
Molecular Weight380.50 g/mol
Exact Mass380.17
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccsc2)CCCCC1
InChIInChI=1S/C20H26F2N2OS/c21-16-8-14(9-17(22)11-16)10-18(23)19(25)12-24-20(5-2-1-3-6-20)15-4-7-26-13-15/h4,7-9,11,13,18-19,24-25H,1-3,5-6,10,12,23H2/t18-,19+/m0/s1
InChIKeyXPJUQLOMPQAXCL-RBUKOAKNSA-N
XLogP3.71
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol (CID 58591409) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol is N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccsc2)CCCCC1.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol?
The InChIKey is XPJUQLOMPQAXCL-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H26F2N2OS/c21-16-8-14(9-17(22)11-16)10-18(23)19(25)12-24-20(5-2-1-3-6-20)15-4-7-26-13-15/h4,7-9,11,13,18-19,24-25H,1-3,5-6,10,12,23H2/t18-,19+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol has a molecular weight of 380.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-ol is sourced from PubChem (CID 58591409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).