tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate

C31H30F4N6O4 — CID 165411116

IUPACtert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cnc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)cc1-c1ccc(F)cc1-c1nncn1C
InChIInChI=1S/C31H30F4N6O4/c1-6-40(29(44)45-30(2,3)4)25-13-36-26(12-20(25)19-8-7-18(32)11-21(19)27-38-37-16-39(27)5)41-14-23-22(28(41)43)9-17(15-42)10-24(23)31(33,34)35/h7-13,16,42H,6,14-15H2,1-5H3
InChIKeyABIPYFSQLLTVJS-UHFFFAOYSA-N
MW626.61 g/mol
LogP6.12
Rot. Bonds6

About tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate

tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate (PubChem CID 165411116) has the molecular formula C31H30F4N6O4 and a molecular weight of 626.61 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate
PubChem CID165411116
Molecular FormulaC31H30F4N6O4
Molecular Weight626.61 g/mol
Exact Mass626.23
IUPAC Nametert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cnc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)cc1-c1ccc(F)cc1-c1nncn1C
InChIInChI=1S/C31H30F4N6O4/c1-6-40(29(44)45-30(2,3)4)25-13-36-26(12-20(25)19-8-7-18(32)11-21(19)27-38-37-16-39(27)5)41-14-23-22(28(41)43)9-17(15-42)10-24(23)31(33,34)35/h7-13,16,42H,6,14-15H2,1-5H3
InChIKeyABIPYFSQLLTVJS-UHFFFAOYSA-N
XLogP6.12
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate (CID 165411116) is tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate is CCN(C(=O)OC(C)(C)C)c1cnc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)cc1-c1ccc(F)cc1-c1nncn1C.
What is the InChIKey of tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate?
The InChIKey is ABIPYFSQLLTVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O4/c1-6-40(29(44)45-30(2,3)4)25-13-36-26(12-20(25)19-8-7-18(32)11-21(19)27-38-37-16-39(27)5)41-14-23-22(28(41)43)9-17(15-42)10-24(23)31(33,34)35/h7-13,16,42H,6,14-15H2,1-5H3.
What are the key properties of tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate?
tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate has a molecular weight of 626.61 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 165411116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).