benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate

C21H17ClF3N3O3 — CID 67280667

IUPACbenzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate
SMILESNc1cnc(OCC(F)(F)F)c(-c2ccc(NC(=O)OCc3ccccc3)c(Cl)c2)c1
InChIInChI=1S/C21H17ClF3N3O3/c22-17-8-14(16-9-15(26)10-27-19(16)31-12-21(23,24)25)6-7-18(17)28-20(29)30-11-13-4-2-1-3-5-13/h1-10H,11-12,26H2,(H,28,29)
InChIKeyJWWQCCZMGQQTOF-UHFFFAOYSA-N
MW451.83 g/mol
LogP5.67
Rot. Bonds6

About benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate

benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate (PubChem CID 67280667) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate
PubChem CID67280667
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Namebenzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate
SMILESNc1cnc(OCC(F)(F)F)c(-c2ccc(NC(=O)OCc3ccccc3)c(Cl)c2)c1
InChIInChI=1S/C21H17ClF3N3O3/c22-17-8-14(16-9-15(26)10-27-19(16)31-12-21(23,24)25)6-7-18(17)28-20(29)30-11-13-4-2-1-3-5-13/h1-10H,11-12,26H2,(H,28,29)
InChIKeyJWWQCCZMGQQTOF-UHFFFAOYSA-N
XLogP5.67
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.83
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate?
The IUPAC name of benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate (CID 67280667) is benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate?
The canonical SMILES for benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate is Nc1cnc(OCC(F)(F)F)c(-c2ccc(NC(=O)OCc3ccccc3)c(Cl)c2)c1.
What is the InChIKey of benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate?
The InChIKey is JWWQCCZMGQQTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c22-17-8-14(16-9-15(26)10-27-19(16)31-12-21(23,24)25)6-7-18(17)28-20(29)30-11-13-4-2-1-3-5-13/h1-10H,11-12,26H2,(H,28,29).
What are the key properties of benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate?
benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate has a molecular weight of 451.83 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[5-amino-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-chlorophenyl]carbamate is sourced from PubChem (CID 67280667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).