methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate

C26H26F3N3O2 — CID 24938267

IUPACmethyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1
InChIInChI=1S/C26H26F3N3O2/c1-34-25(33)14-17-2-4-18(5-3-17)19-6-8-20(9-7-19)23-12-10-21(15-30-23)32-22-11-13-24(31-16-22)26(27,28)29/h6-13,15-18,32H,2-5,14H2,1H3
InChIKeyRCYGBTZMDNSHGT-UHFFFAOYSA-N
MW469.51 g/mol
LogP6.74
Rot. Bonds6

About methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate (PubChem CID 24938267) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
PubChem CID24938267
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Namemethyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1
InChIInChI=1S/C26H26F3N3O2/c1-34-25(33)14-17-2-4-18(5-3-17)19-6-8-20(9-7-19)23-12-10-21(15-30-23)32-22-11-13-24(31-16-22)26(27,28)29/h6-13,15-18,32H,2-5,14H2,1H3
InChIKeyRCYGBTZMDNSHGT-UHFFFAOYSA-N
XLogP6.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]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

Lcq908
CID 53387035
(+/-)-threo-N-(2-Methylpyridine)methylphenidate
CID 52943483
4-[8-(3-fluorophenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic Acid
CID 9924539
2-[4-[4-(6-Carbamothioyl-3-methylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid
CID 57992036
US10251893, Cpd 104
CID 58447881
ethyl 4-benzyl-1-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylate
CID 16191853
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231688
(1R,3aR,4aS,6R,8aR,9S,9aS)-1-methyl-3-oxo-N-pyridin-3-yl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-carboxamide
CID 76310287
2-[4-(3-piperidin-4-ylphenyl)phenyl]-N-pyridin-3-ylacetamide
CID 137646942
3,3-Dimethyl-5-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]pent-4-ynoic acid
CID 145962028
Ethyl 3-(4-fluoroanilino)-2-phenyl-3-pyridin-2-ylpropanoate
CID 2803848
US10172814, Example 4
CID 121417032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate (CID 24938267) is methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
The InChIKey is RCYGBTZMDNSHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-34-25(33)14-17-2-4-18(5-3-17)19-6-8-20(9-7-19)23-12-10-21(15-30-23)32-22-11-13-24(31-16-22)26(27,28)29/h6-13,15-18,32H,2-5,14H2,1H3.
What are the key properties of methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate has a molecular weight of 469.51 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 24938267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).