N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane

C34H34F9NO4S — CID 144882181

IUPACN-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane
SMILESCC1CCOCC1.O=CNC1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C28H22F9NO3S.C6H12O/c29-19-8-10-21(11-9-19)42(40)25(13-12-20(14-25)38-16-39)17-4-6-18(7-5-17)26(27(32,33)34,28(35,36)37)41-15-22-23(30)2-1-3-24(22)31;1-6-2-4-7-5-3-6/h1-11,16,20H,12-15H2,(H,38,39);6H,2-5H2,1H3
InChIKeyBSVYZKRUFYWCLJ-UHFFFAOYSA-N
MW723.70 g/mol
LogP8.38
Rot. Bonds9

About N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane

N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane (PubChem CID 144882181) has the molecular formula C34H34F9NO4S and a molecular weight of 723.70 g/mol. Its IUPAC name is N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane.

Molecular Properties

Compound NameN-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane
PubChem CID144882181
Molecular FormulaC34H34F9NO4S
Molecular Weight723.70 g/mol
Exact Mass723.21
IUPAC NameN-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane
SMILESCC1CCOCC1.O=CNC1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C28H22F9NO3S.C6H12O/c29-19-8-10-21(11-9-19)42(40)25(13-12-20(14-25)38-16-39)17-4-6-18(7-5-17)26(27(32,33)34,28(35,36)37)41-15-22-23(30)2-1-3-24(22)31;1-6-2-4-7-5-3-6/h1-11,16,20H,12-15H2,(H,38,39);6H,2-5H2,1H3
InChIKeyBSVYZKRUFYWCLJ-UHFFFAOYSA-N
XLogP8.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.70
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane?
The IUPAC name of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane (CID 144882181) is N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane.
What is the SMILES notation for N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane?
The canonical SMILES for N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane is CC1CCOCC1.O=CNC1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane?
The InChIKey is BSVYZKRUFYWCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F9NO3S.C6H12O/c29-19-8-10-21(11-9-19)42(40)25(13-12-20(14-25)38-16-39)17-4-6-18(7-5-17)26(27(32,33)34,28(35,36)37)41-15-22-23(30)2-1-3-24(22)31;1-6-2-4-7-5-3-6/h1-11,16,20H,12-15H2,(H,38,39);6H,2-5H2,1H3.
What are the key properties of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane?
N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane has a molecular weight of 723.70 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclopentyl]formamide;4-methyloxane is sourced from PubChem (CID 144882181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).