tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate

C32H37F3N2O5 — CID 90319754

IUPACtert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(N(C(=O)OC(C)(C)C)C2C3=C(C=CN2c2ccc(OC(F)(F)F)cc2)CCC3)cc1
InChIInChI=1S/C32H37F3N2O5/c1-30(2,3)41-27(38)20-21-10-12-24(13-11-21)37(29(39)42-31(4,5)6)28-26-9-7-8-22(26)18-19-36(28)23-14-16-25(17-15-23)40-32(33,34)35/h10-19,28H,7-9,20H2,1-6H3
InChIKeyBZWLLSZJWPAZFY-UHFFFAOYSA-N
MW586.65 g/mol
LogP8.05
Rot. Bonds6

About tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate

tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate (PubChem CID 90319754) has the molecular formula C32H37F3N2O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate
PubChem CID90319754
Molecular FormulaC32H37F3N2O5
Molecular Weight586.65 g/mol
Exact Mass586.27
IUPAC Nametert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(N(C(=O)OC(C)(C)C)C2C3=C(C=CN2c2ccc(OC(F)(F)F)cc2)CCC3)cc1
InChIInChI=1S/C32H37F3N2O5/c1-30(2,3)41-27(38)20-21-10-12-24(13-11-21)37(29(39)42-31(4,5)6)28-26-9-7-8-22(26)18-19-36(28)23-14-16-25(17-15-23)40-32(33,34)35/h10-19,28H,7-9,20H2,1-6H3
InChIKeyBZWLLSZJWPAZFY-UHFFFAOYSA-N
XLogP8.05
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate
CID 140671161
3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073
tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate
CID 10756299
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate
CID 121207703
1-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 103543650
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl 2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine-1-carboxylate
CID 140989489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate (CID 90319754) is tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(N(C(=O)OC(C)(C)C)C2C3=C(C=CN2c2ccc(OC(F)(F)F)cc2)CCC3)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate?
The InChIKey is BZWLLSZJWPAZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O5/c1-30(2,3)41-27(38)20-21-10-12-24(13-11-21)37(29(39)42-31(4,5)6)28-26-9-7-8-22(26)18-19-36(28)23-14-16-25(17-15-23)40-32(33,34)35/h10-19,28H,7-9,20H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate?
tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate has a molecular weight of 586.65 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydrocyclopenta[c]pyridin-1-yl]amino]phenyl]acetate is sourced from PubChem (CID 90319754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).