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

C35H33F9N2O3S — CID 144882115

IUPAC1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NC2CCC(Sc3ccc(F)cc3)(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C35H33F9N2O3S/c1-21(47)46-17-14-22(15-18-46)31(48)45-26-13-16-32(19-26,50-27-11-9-25(36)10-12-27)23-5-7-24(8-6-23)33(34(39,40)41,35(42,43)44)49-20-28-29(37)3-2-4-30(28)38/h2-12,22,26H,13-20H2,1H3,(H,45,48)
InChIKeyVYJKQFQSTLUIKK-UHFFFAOYSA-N
MW732.71 g/mol
LogP8.56
Rot. Bonds9

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

1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide (PubChem CID 144882115) has the molecular formula C35H33F9N2O3S and a molecular weight of 732.71 g/mol. Its IUPAC name is 1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide
PubChem CID144882115
Molecular FormulaC35H33F9N2O3S
Molecular Weight732.71 g/mol
Exact Mass732.21
IUPAC Name1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NC2CCC(Sc3ccc(F)cc3)(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C35H33F9N2O3S/c1-21(47)46-17-14-22(15-18-46)31(48)45-26-13-16-32(19-26,50-27-11-9-25(36)10-12-27)23-5-7-24(8-6-23)33(34(39,40)41,35(42,43)44)49-20-28-29(37)3-2-4-30(28)38/h2-12,22,26H,13-20H2,1H3,(H,45,48)
InChIKeyVYJKQFQSTLUIKK-UHFFFAOYSA-N
XLogP8.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.71
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide (CID 144882115) is 1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NC2CCC(Sc3ccc(F)cc3)(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)C2)CC1.
What is the InChIKey of 1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide?
The InChIKey is VYJKQFQSTLUIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F9N2O3S/c1-21(47)46-17-14-22(15-18-46)31(48)45-26-13-16-32(19-26,50-27-11-9-25(36)10-12-27)23-5-7-24(8-6-23)33(34(39,40)41,35(42,43)44)49-20-28-29(37)3-2-4-30(28)38/h2-12,22,26H,13-20H2,1H3,(H,45,48).
What are the key properties of 1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide?
1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide has a molecular weight of 732.71 g/mol, XLogP of 8.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfanylcyclopentyl]piperidine-4-carboxamide is sourced from PubChem (CID 144882115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).