N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C26H36F2N2O2S — CID 52942712

IUPACN-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)cs2)CCCCC1
InChIInChI=1S/C26H36F2N2O2S/c1-17(31)30-22(12-18-10-20(27)14-21(28)11-18)23(32)15-29-26(8-6-5-7-9-26)24-13-19(16-33-24)25(2,3)4/h10-11,13-14,16,22-23,29,32H,5-9,12,15H2,1-4H3,(H,30,31)/t22-,23+/m0/s1
InChIKeyHPRGPIBWFPUGCR-XZOQPEGZSA-N
MW478.65 g/mol
LogP5.18
Rot. Bonds8

About N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52942712) has the molecular formula C26H36F2N2O2S and a molecular weight of 478.65 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52942712
Molecular FormulaC26H36F2N2O2S
Molecular Weight478.65 g/mol
Exact Mass478.25
IUPAC NameN-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)cs2)CCCCC1
InChIInChI=1S/C26H36F2N2O2S/c1-17(31)30-22(12-18-10-20(27)14-21(28)11-18)23(32)15-29-26(8-6-5-7-9-26)24-13-19(16-33-24)25(2,3)4/h10-11,13-14,16,22-23,29,32H,5-9,12,15H2,1-4H3,(H,30,31)/t22-,23+/m0/s1
InChIKeyHPRGPIBWFPUGCR-XZOQPEGZSA-N
XLogP5.18
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52942712) is N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)cs2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is HPRGPIBWFPUGCR-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H36F2N2O2S/c1-17(31)30-22(12-18-10-20(27)14-21(28)11-18)23(32)15-29-26(8-6-5-7-9-26)24-13-19(16-33-24)25(2,3)4/h10-11,13-14,16,22-23,29,32H,5-9,12,15H2,1-4H3,(H,30,31)/t22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 478.65 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(4-tert-butylthiophen-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52942712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).