benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate

C37H32F5N3O4 — CID 142026344

IUPACbenzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate
SMILESCc1cc(F)ccc1C(C)N(C(=O)OCc1ccccc1)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C37H32F5N3O4/c1-23-18-29(38)10-11-30(23)24(2)45(37(46)47-22-26-6-4-3-5-7-26)34-13-9-28(21-44-34)31(19-25-14-16-43-17-15-25)27-8-12-32(48-35(39)40)33(20-27)49-36(41)42/h3-18,20-21,24,31,35-36H,19,22H2,1-2H3
InChIKeyOXPRLNFWKQBUBB-UHFFFAOYSA-N
MW677.67 g/mol
LogP9.41
Rot. Bonds13

About benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate

benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate (PubChem CID 142026344) has the molecular formula C37H32F5N3O4 and a molecular weight of 677.67 g/mol. Its IUPAC name is benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate
PubChem CID142026344
Molecular FormulaC37H32F5N3O4
Molecular Weight677.67 g/mol
Exact Mass677.23
IUPAC Namebenzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate
SMILESCc1cc(F)ccc1C(C)N(C(=O)OCc1ccccc1)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C37H32F5N3O4/c1-23-18-29(38)10-11-30(23)24(2)45(37(46)47-22-26-6-4-3-5-7-26)34-13-9-28(21-44-34)31(19-25-14-16-43-17-15-25)27-8-12-32(48-35(39)40)33(20-27)49-36(41)42/h3-18,20-21,24,31,35-36H,19,22H2,1-2H3
InChIKeyOXPRLNFWKQBUBB-UHFFFAOYSA-N
XLogP9.41
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate (CID 142026344) is benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate is Cc1cc(F)ccc1C(C)N(C(=O)OCc1ccccc1)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1.
What is the InChIKey of benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate?
The InChIKey is OXPRLNFWKQBUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F5N3O4/c1-23-18-29(38)10-11-30(23)24(2)45(37(46)47-22-26-6-4-3-5-7-26)34-13-9-28(21-44-34)31(19-25-14-16-43-17-15-25)27-8-12-32(48-35(39)40)33(20-27)49-36(41)42/h3-18,20-21,24,31,35-36H,19,22H2,1-2H3.
What are the key properties of benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate?
benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate has a molecular weight of 677.67 g/mol, XLogP of 9.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(4-fluoro-2-methylphenyl)ethyl]carbamate is sourced from PubChem (CID 142026344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).