ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate

C40H48F3N3O7 — CID 176760829

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate
SMILESCCOC(=O)CN(CCOC1CCN(C(=O)c2ccc(C3CCN(C(=O)c4cccc5c(C(F)(F)F)cccc45)CC3)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H48F3N3O7/c1-5-51-35(47)26-46(38(50)53-39(2,3)4)24-25-52-30-18-22-44(23-19-30)36(48)29-14-12-27(13-15-29)28-16-20-45(21-17-28)37(49)33-10-6-9-32-31(33)8-7-11-34(32)40(41,42)43/h6-15,28,30H,5,16-26H2,1-4H3
InChIKeyPBXSFAVCEZTMND-UHFFFAOYSA-N
MW739.83 g/mol
LogP7.30
Rot. Bonds10

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate (PubChem CID 176760829) has the molecular formula C40H48F3N3O7 and a molecular weight of 739.83 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate
PubChem CID176760829
Molecular FormulaC40H48F3N3O7
Molecular Weight739.83 g/mol
Exact Mass739.34
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate
SMILESCCOC(=O)CN(CCOC1CCN(C(=O)c2ccc(C3CCN(C(=O)c4cccc5c(C(F)(F)F)cccc45)CC3)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H48F3N3O7/c1-5-51-35(47)26-46(38(50)53-39(2,3)4)24-25-52-30-18-22-44(23-19-30)36(48)29-14-12-27(13-15-29)28-16-20-45(21-17-28)37(49)33-10-6-9-32-31(33)8-7-11-34(32)40(41,42)43/h6-15,28,30H,5,16-26H2,1-4H3
InChIKeyPBXSFAVCEZTMND-UHFFFAOYSA-N
XLogP7.30
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.83
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate
CID 176576731
ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone
CID 176576308
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691
tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate
CID 68951504
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
(4-aminophenyl)-[4-[2-(diethylamino)ethoxy]piperidin-1-yl]methanone
CID 22567487
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91742573
tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91741958
N-methyl-N-[2-[4-[1-[2-methyl-3-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzamide
CID 171678314
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171678343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate (CID 176760829) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate is CCOC(=O)CN(CCOC1CCN(C(=O)c2ccc(C3CCN(C(=O)c4cccc5c(C(F)(F)F)cccc45)CC3)cc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate?
The InChIKey is PBXSFAVCEZTMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F3N3O7/c1-5-51-35(47)26-46(38(50)53-39(2,3)4)24-25-52-30-18-22-44(23-19-30)36(48)29-14-12-27(13-15-29)28-16-20-45(21-17-28)37(49)33-10-6-9-32-31(33)8-7-11-34(32)40(41,42)43/h6-15,28,30H,5,16-26H2,1-4H3.
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate has a molecular weight of 739.83 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate is sourced from PubChem (CID 176760829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).