1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide

C34H33F9N2O4S — CID 134373890

IUPAC1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCC[S@@](=O)c2ccc(F)cc2)Cc2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C34H33F9N2O4S/c1-22(46)44-17-14-24(15-18-44)31(47)45(16-3-19-50(48)27-12-10-26(35)11-13-27)20-23-6-8-25(9-7-23)32(33(38,39)40,34(41,42)43)49-21-28-29(36)4-2-5-30(28)37/h2,4-13,24H,3,14-21H2,1H3/t50-/m1/s1
InChIKeyDBOYRPRXPRTCHD-VCZQVZGSSA-N
MW736.70 g/mol
LogP7.43
Rot. Bonds12

About 1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide

1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide (PubChem CID 134373890) has the molecular formula C34H33F9N2O4S and a molecular weight of 736.70 g/mol. Its IUPAC name is 1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide
PubChem CID134373890
Molecular FormulaC34H33F9N2O4S
Molecular Weight736.70 g/mol
Exact Mass736.20
IUPAC Name1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCC[S@@](=O)c2ccc(F)cc2)Cc2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C34H33F9N2O4S/c1-22(46)44-17-14-24(15-18-44)31(47)45(16-3-19-50(48)27-12-10-26(35)11-13-27)20-23-6-8-25(9-7-23)32(33(38,39)40,34(41,42)43)49-21-28-29(36)4-2-5-30(28)37/h2,4-13,24H,3,14-21H2,1H3/t50-/m1/s1
InChIKeyDBOYRPRXPRTCHD-VCZQVZGSSA-N
XLogP7.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.70
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide (CID 134373890) is 1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCC[S@@](=O)c2ccc(F)cc2)Cc2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide?
The InChIKey is DBOYRPRXPRTCHD-VCZQVZGSSA-N. The full InChI is InChI=1S/C34H33F9N2O4S/c1-22(46)44-17-14-24(15-18-44)31(47)45(16-3-19-50(48)27-12-10-26(35)11-13-27)20-23-6-8-25(9-7-23)32(33(38,39)40,34(41,42)43)49-21-28-29(36)4-2-5-30(28)37/h2,4-13,24H,3,14-21H2,1H3/t50-/m1/s1.
What are the key properties of 1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide?
1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide has a molecular weight of 736.70 g/mol, XLogP of 7.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]-N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 134373890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).