tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate

C21H23ClFN3O4 — CID 86759697

IUPACtert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate
SMILESCOc1cccc(C(CCNC(=O)OC(C)(C)C)Oc2cc(Cl)c(F)cc2C#N)n1
InChIInChI=1S/C21H23ClFN3O4/c1-21(2,3)30-20(27)25-9-8-17(16-6-5-7-19(26-16)28-4)29-18-11-14(22)15(23)10-13(18)12-24/h5-7,10-11,17H,8-9H2,1-4H3,(H,25,27)
InChIKeyWMUYIXBPDMIASO-UHFFFAOYSA-N
MW435.88 g/mol
LogP4.79
Rot. Bonds7

About tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate

tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate (PubChem CID 86759697) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate
PubChem CID86759697
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Nametert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate
SMILESCOc1cccc(C(CCNC(=O)OC(C)(C)C)Oc2cc(Cl)c(F)cc2C#N)n1
InChIInChI=1S/C21H23ClFN3O4/c1-21(2,3)30-20(27)25-9-8-17(16-6-5-7-19(26-16)28-4)29-18-11-14(22)15(23)10-13(18)12-24/h5-7,10-11,17H,8-9H2,1-4H3,(H,25,27)
InChIKeyWMUYIXBPDMIASO-UHFFFAOYSA-N
XLogP4.79
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate
CID 91612117
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263
4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
CID 10292891
tert-butyl N-[4-(6-formyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884624
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
CID 107466574
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate
CID 169443071
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate
CID 169467512

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate (CID 86759697) is tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate is COc1cccc(C(CCNC(=O)OC(C)(C)C)Oc2cc(Cl)c(F)cc2C#N)n1.
What is the InChIKey of tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate?
The InChIKey is WMUYIXBPDMIASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c1-21(2,3)30-20(27)25-9-8-17(16-6-5-7-19(26-16)28-4)29-18-11-14(22)15(23)10-13(18)12-24/h5-7,10-11,17H,8-9H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate?
tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate has a molecular weight of 435.88 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate is sourced from PubChem (CID 86759697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).