tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate

C20H24ClFN2O3 — CID 138984298

IUPACtert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
SMILESCOc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(Cl)ccc2F)c1C
InChIInChI=1S/C20H24ClFN2O3/c1-12-10-23-16(13(2)18(12)26-6)11-24(19(25)27-20(3,4)5)17-9-14(21)7-8-15(17)22/h7-10H,11H2,1-6H3
InChIKeyOGTMNJUYSAEMFQ-UHFFFAOYSA-N
MW394.87 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate

tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate (PubChem CID 138984298) has the molecular formula C20H24ClFN2O3 and a molecular weight of 394.87 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
PubChem CID138984298
Molecular FormulaC20H24ClFN2O3
Molecular Weight394.87 g/mol
Exact Mass394.15
IUPAC Nametert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
SMILESCOc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(Cl)ccc2F)c1C
InChIInChI=1S/C20H24ClFN2O3/c1-12-10-23-16(13(2)18(12)26-6)11-24(19(25)27-20(3,4)5)17-9-14(21)7-8-15(17)22/h7-10H,11H2,1-6H3
InChIKeyOGTMNJUYSAEMFQ-UHFFFAOYSA-N
XLogP5.44
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.87
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate (CID 138984298) is tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate is COc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(Cl)ccc2F)c1C.
What is the InChIKey of tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate?
The InChIKey is OGTMNJUYSAEMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O3/c1-12-10-23-16(13(2)18(12)26-6)11-24(19(25)27-20(3,4)5)17-9-14(21)7-8-15(17)22/h7-10H,11H2,1-6H3.
What are the key properties of tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate?
tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate has a molecular weight of 394.87 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate is sourced from PubChem (CID 138984298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).