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

C26H26F3N3O2 — CID 66615769

IUPACmethyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)cn4)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)23-12-11-22(16-30-23)32-24-13-10-21(15-31-24)26(27,28)29/h6-13,15-18H,2-5,14H2,1H3,(H,31,32)
InChIKeyRVBMYIPRIXHFAB-UHFFFAOYSA-N
MW469.51 g/mol
LogP6.74
Rot. Bonds6

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

methyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate (PubChem CID 66615769) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is methyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
PubChem CID66615769
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Namemethyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)cn4)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)23-12-11-22(16-30-23)32-24-13-10-21(15-31-24)26(27,28)29/h6-13,15-18H,2-5,14H2,1H3,(H,31,32)
InChIKeyRVBMYIPRIXHFAB-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate (CID 66615769) is methyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)cn4)cn3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
The InChIKey is RVBMYIPRIXHFAB-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)23-12-11-22(16-30-23)32-24-13-10-21(15-31-24)26(27,28)29/h6-13,15-18H,2-5,14H2,1H3,(H,31,32).
What are the key properties of methyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[5-[[5-(trifluoromethyl)-2-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-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 66615769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).