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

C37H32F5N3O4 — CID 142026345

IUPACbenzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(3-fluoro-2-methylphenyl)ethyl]carbamate
SMILESCc1c(F)cccc1C(C)N(C(=O)OCc1ccccc1)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C37H32F5N3O4/c1-23-29(9-6-10-31(23)38)24(2)45(37(46)47-22-26-7-4-3-5-8-26)34-14-12-28(21-44-34)30(19-25-15-17-43-18-16-25)27-11-13-32(48-35(39)40)33(20-27)49-36(41)42/h3-18,20-21,24,30,35-36H,19,22H2,1-2H3
InChIKeyXHQYEEWXXLEHPM-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-(3-fluoro-2-methylphenyl)ethyl]carbamate

benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(3-fluoro-2-methylphenyl)ethyl]carbamate (PubChem CID 142026345) 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-(3-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-(3-fluoro-2-methylphenyl)ethyl]carbamate
PubChem CID142026345
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-(3-fluoro-2-methylphenyl)ethyl]carbamate
SMILESCc1c(F)cccc1C(C)N(C(=O)OCc1ccccc1)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C37H32F5N3O4/c1-23-29(9-6-10-31(23)38)24(2)45(37(46)47-22-26-7-4-3-5-8-26)34-14-12-28(21-44-34)30(19-25-15-17-43-18-16-25)27-11-13-32(48-35(39)40)33(20-27)49-36(41)42/h3-18,20-21,24,30,35-36H,19,22H2,1-2H3
InChIKeyXHQYEEWXXLEHPM-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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Related Compounds

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
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 70223317
N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine
CID 21251088
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine
CID 21262814
4-[2-[3,4-bis(difluoromethoxy)phenyl]-2-phenylethyl]-2-methylpyridine
CID 59810060
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-[(4-chlorophenyl)methyl]-N-methylpyridin-2-amine
CID 21251067
2-bromo-5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]pyridine
CID 11123600
methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate
CID 10874102
2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 113235736
pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57242588
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-N-(2,3-dimethyl-3-pyridin-2-ylbutan-2-yl)pyridin-2-amine
CID 59945758
pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate
CID 154617676

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-(3-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-(3-fluoro-2-methylphenyl)ethyl]carbamate (CID 142026345) is benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(3-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-(3-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-(3-fluoro-2-methylphenyl)ethyl]carbamate is Cc1c(F)cccc1C(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-(3-fluoro-2-methylphenyl)ethyl]carbamate?
The InChIKey is XHQYEEWXXLEHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F5N3O4/c1-23-29(9-6-10-31(23)38)24(2)45(37(46)47-22-26-7-4-3-5-8-26)34-14-12-28(21-44-34)30(19-25-15-17-43-18-16-25)27-11-13-32(48-35(39)40)33(20-27)49-36(41)42/h3-18,20-21,24,30,35-36H,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-(3-fluoro-2-methylphenyl)ethyl]carbamate?
benzyl N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]-N-[1-(3-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-(3-fluoro-2-methylphenyl)ethyl]carbamate is sourced from PubChem (CID 142026345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).