N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine

C34H28F9NO3S — CID 118212160

IUPACN-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCC(NCc2ccccc2)C1
InChIInChI=1S/C34H28F9NO3S/c35-25-13-15-27(16-14-25)48(45,46)31(18-17-26(19-31)44-20-22-5-2-1-3-6-22)23-9-11-24(12-10-23)32(33(38,39)40,34(41,42)43)47-21-28-29(36)7-4-8-30(28)37/h1-16,26,44H,17-21H2
InChIKeyZLBHUYIQHJBHNH-UHFFFAOYSA-N
MW701.65 g/mol
LogP8.65
Rot. Bonds10

About N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine

N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine (PubChem CID 118212160) has the molecular formula C34H28F9NO3S and a molecular weight of 701.65 g/mol. Its IUPAC name is N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine
PubChem CID118212160
Molecular FormulaC34H28F9NO3S
Molecular Weight701.65 g/mol
Exact Mass701.16
IUPAC NameN-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCC(NCc2ccccc2)C1
InChIInChI=1S/C34H28F9NO3S/c35-25-13-15-27(16-14-25)48(45,46)31(18-17-26(19-31)44-20-22-5-2-1-3-6-22)23-9-11-24(12-10-23)32(33(38,39)40,34(41,42)43)47-21-28-29(36)7-4-8-30(28)37/h1-16,26,44H,17-21H2
InChIKeyZLBHUYIQHJBHNH-UHFFFAOYSA-N
XLogP8.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.65
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine?
The IUPAC name of N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine (CID 118212160) is N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine.
What is the SMILES notation for N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine?
The canonical SMILES for N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCC(NCc2ccccc2)C1.
What is the InChIKey of N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine?
The InChIKey is ZLBHUYIQHJBHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F9NO3S/c35-25-13-15-27(16-14-25)48(45,46)31(18-17-26(19-31)44-20-22-5-2-1-3-6-22)23-9-11-24(12-10-23)32(33(38,39)40,34(41,42)43)47-21-28-29(36)7-4-8-30(28)37/h1-16,26,44H,17-21H2.
What are the key properties of N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine?
N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine has a molecular weight of 701.65 g/mol, XLogP of 8.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-amine is sourced from PubChem (CID 118212160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).