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

C27H28F3N3O2 — CID 66615758

IUPACmethyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4C)nc3)cc2)CC1
InChIInChI=1S/C27H28F3N3O2/c1-17-23(12-13-24(32-17)27(28,29)30)33-25-14-11-22(16-31-25)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-26(34)35-2/h7-14,16,18-19H,3-6,15H2,1-2H3,(H,31,33)
InChIKeySULIHZRCIHIXQM-UHFFFAOYSA-N
MW483.53 g/mol
LogP7.05
Rot. Bonds6

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

methyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate (PubChem CID 66615758) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is methyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate
PubChem CID66615758
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Namemethyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4C)nc3)cc2)CC1
InChIInChI=1S/C27H28F3N3O2/c1-17-23(12-13-24(32-17)27(28,29)30)33-25-14-11-22(16-31-25)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-26(34)35-2/h7-14,16,18-19H,3-6,15H2,1-2H3,(H,31,33)
InChIKeySULIHZRCIHIXQM-UHFFFAOYSA-N
XLogP7.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 57.05
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-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate (CID 66615758) is methyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4C)nc3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate?
The InChIKey is SULIHZRCIHIXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-17-23(12-13-24(32-17)27(28,29)30)33-25-14-11-22(16-31-25)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-26(34)35-2/h7-14,16,18-19H,3-6,15H2,1-2H3,(H,31,33).
What are the key properties of methyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate has a molecular weight of 483.53 g/mol, XLogP of 7.05, 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-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 66615758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).