methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate

C23H23F6NO3 — CID 75024234

IUPACmethyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H23F6NO3/c1-30(21(31)32-2)18-8-9-19(20(18)15-6-4-3-5-7-15)33-13-14-10-16(22(24,25)26)12-17(11-14)23(27,28)29/h3-7,10-12,18-20H,8-9,13H2,1-2H3
InChIKeyXLQRBGCAMPLWHK-UHFFFAOYSA-N
MW475.43 g/mol
LogP6.25
Rot. Bonds5

About methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate

methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate (PubChem CID 75024234) has the molecular formula C23H23F6NO3 and a molecular weight of 475.43 g/mol. Its IUPAC name is methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate
PubChem CID75024234
Molecular FormulaC23H23F6NO3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC Namemethyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H23F6NO3/c1-30(21(31)32-2)18-8-9-19(20(18)15-6-4-3-5-7-15)33-13-14-10-16(22(24,25)26)12-17(11-14)23(27,28)29/h3-7,10-12,18-20H,8-9,13H2,1-2H3
InChIKeyXLQRBGCAMPLWHK-UHFFFAOYSA-N
XLogP6.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate?
The IUPAC name of methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate (CID 75024234) is methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate is COC(=O)N(C)C1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate?
The InChIKey is XLQRBGCAMPLWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO3/c1-30(21(31)32-2)18-8-9-19(20(18)15-6-4-3-5-7-15)33-13-14-10-16(22(24,25)26)12-17(11-14)23(27,28)29/h3-7,10-12,18-20H,8-9,13H2,1-2H3.
What are the key properties of methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate?
methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate has a molecular weight of 475.43 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate is sourced from PubChem (CID 75024234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).