ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate

C29H34F9N3O2 — CID 24852544

IUPACethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CN(CC)c2ncc(C(F)(F)F)cc2CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H34F9N3O2/c1-3-41(17-19-7-5-18(6-8-19)11-25(42)43-4-2)26-21(12-24(16-40-26)29(36,37)38)15-39-14-20-9-22(27(30,31)32)13-23(10-20)28(33,34)35/h9-10,12-13,16,18-19,39H,3-8,11,14-15,17H2,1-2H3
InChIKeyUFNBLJSOQNZBID-UHFFFAOYSA-N
MW627.59 g/mol
LogP8.01
Rot. Bonds11

About ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate

ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate (PubChem CID 24852544) has the molecular formula C29H34F9N3O2 and a molecular weight of 627.59 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
PubChem CID24852544
Molecular FormulaC29H34F9N3O2
Molecular Weight627.59 g/mol
Exact Mass627.25
IUPAC Nameethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CN(CC)c2ncc(C(F)(F)F)cc2CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H34F9N3O2/c1-3-41(17-19-7-5-18(6-8-19)11-25(42)43-4-2)26-21(12-24(16-40-26)29(36,37)38)15-39-14-20-9-22(27(30,31)32)13-23(10-20)28(33,34)35/h9-10,12-13,16,18-19,39H,3-8,11,14-15,17H2,1-2H3
InChIKeyUFNBLJSOQNZBID-UHFFFAOYSA-N
XLogP8.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]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-phenyl-1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate
CID 129842650
Ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 165368346
2,2,3,3-Tetrafluoropropyl beta-[p-(5-heptyl-pyrimidin-2-yl)-phenyl]-propionate
CID 18964404
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate
CID 18964429
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate
CID 18964435
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate
CID 18964453
2,2,3,3-Tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate
CID 18964465
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[4-(5-butylpyrimidin-2-yl)phenyl]propanoate
CID 18964493
2,2,3,3-Tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate
CID 18964496
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate
CID 18964500
2,2,3,3-Tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate
CID 18964511
2,2,3,3-Tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate
CID 18964519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate (CID 24852544) is ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(CN(CC)c2ncc(C(F)(F)F)cc2CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
The InChIKey is UFNBLJSOQNZBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F9N3O2/c1-3-41(17-19-7-5-18(6-8-19)11-25(42)43-4-2)26-21(12-24(16-40-26)29(36,37)38)15-39-14-20-9-22(27(30,31)32)13-23(10-20)28(33,34)35/h9-10,12-13,16,18-19,39H,3-8,11,14-15,17H2,1-2H3.
What are the key properties of ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate?
ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate has a molecular weight of 627.59 g/mol, XLogP of 8.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 24852544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).