ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate

C22H31F2N3O3 — CID 145286356

IUPACethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCC.COC(=O)Nc1cc(-c2cc(C(F)F)c(OCC(C)CC(C)C)cn2)ccn1
InChIInChI=1S/C20H25F2N3O3.C2H6/c1-12(2)7-13(3)11-28-17-10-24-16(9-15(17)19(21)22)14-5-6-23-18(8-14)25-20(26)27-4;1-2/h5-6,8-10,12-13,19H,7,11H2,1-4H3,(H,23,25,26);1-2H3
InChIKeyBZENDGPQKXBOOT-UHFFFAOYSA-N
MW423.50 g/mol
LogP6.35
Rot. Bonds8

About ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate

ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 145286356) has the molecular formula C22H31F2N3O3 and a molecular weight of 423.50 g/mol. Its IUPAC name is ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate
PubChem CID145286356
Molecular FormulaC22H31F2N3O3
Molecular Weight423.50 g/mol
Exact Mass423.23
IUPAC Nameethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCC.COC(=O)Nc1cc(-c2cc(C(F)F)c(OCC(C)CC(C)C)cn2)ccn1
InChIInChI=1S/C20H25F2N3O3.C2H6/c1-12(2)7-13(3)11-28-17-10-24-16(9-15(17)19(21)22)14-5-6-23-18(8-14)25-20(26)27-4;1-2/h5-6,8-10,12-13,19H,7,11H2,1-4H3,(H,23,25,26);1-2H3
InChIKeyBZENDGPQKXBOOT-UHFFFAOYSA-N
XLogP6.35
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
CID 118429774
methyl N-[4-[2-(2,4-dimethylpentoxy)pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 144939875
methyl N-[4-[6-(2,4-dimethylpentoxy)-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 144939981
methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 146207931
tert-butyl carbamate;2-[2-(difluoromethyl)-4-pyridinyl]-5-(2,4-dimethylpentoxy)-4-methylpyridine
CID 144940027
4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-(5-fluoro-2-methyl-4-pyridinyl)pyridine
CID 123426123
methyl N-[4-[6-(2-amino-2,4-dimethylpentoxy)-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 123510763
methyl N-[4-[6-[(2R)-2-amino-2,4-dimethylpentoxy]-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 129292479
methyl N-[4-(5-fluoro-6-methyl-2-pyridinyl)-2-pyridinyl]carbamate
CID 166473361
6-(2-chloro-4-pyridinyl)-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine
CID 144939984
4-chloro-5-[(2S)-2,4-dimethylpentoxy]-2-pyridin-4-ylpyridine
CID 150370518
N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138506530

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate (CID 145286356) is ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate is CC.COC(=O)Nc1cc(-c2cc(C(F)F)c(OCC(C)CC(C)C)cn2)ccn1.
What is the InChIKey of ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is BZENDGPQKXBOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3.C2H6/c1-12(2)7-13(3)11-28-17-10-24-16(9-15(17)19(21)22)14-5-6-23-18(8-14)25-20(26)27-4;1-2/h5-6,8-10,12-13,19H,7,11H2,1-4H3,(H,23,25,26);1-2H3.
What are the key properties of ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 423.50 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 145286356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).