tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate

C27H30F3N3O5 — CID 44540754

IUPACtert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)N2C(C3=CC=CC=C3C2=O)C(=O)NCC4=CC=C(C=C4)OC(F)(F)F
InChIInChI=1S/C27H30F3N3O5/c1-26(2,3)38-25(36)32-14-12-18(13-15-32)33-22(20-6-4-5-7-21(20)24(33)35)23(34)31-16-17-8-10-19(11-9-17)37-27(28,29)30/h4-11,18,22H,12-16H2,1-3H3,(H,31,34)
InChIKeyQGNZOANCXQXMOT-UHFFFAOYSA-N
MW533.50 g/mol
LogP4.60
Rot. Bonds7

About tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 44540754) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.50 g/mol. Its IUPAC name is tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID44540754
Molecular FormulaC27H30F3N3O5
Molecular Weight533.50 g/mol
Exact Mass533.21
IUPAC Nametert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)N2C(C3=CC=CC=C3C2=O)C(=O)NCC4=CC=C(C=C4)OC(F)(F)F
InChIInChI=1S/C27H30F3N3O5/c1-26(2,3)38-25(36)32-14-12-18(13-15-32)33-22(20-6-4-5-7-21(20)24(33)35)23(34)31-16-17-8-10-19(11-9-17)37-27(28,29)30/h4-11,18,22H,12-16H2,1-3H3,(H,31,34)
InChIKeyQGNZOANCXQXMOT-UHFFFAOYSA-N
XLogP4.60
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity861

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 44540754) is tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC1)N2C(C3=CC=CC=C3C2=O)C(=O)NCC4=CC=C(C=C4)OC(F)(F)F.
What is the InChIKey of tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is QGNZOANCXQXMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5/c1-26(2,3)38-25(36)32-14-12-18(13-15-32)33-22(20-6-4-5-7-21(20)24(33)35)23(34)31-16-17-8-10-19(11-9-17)37-27(28,29)30/h4-11,18,22H,12-16H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 533.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44540754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).