methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate

C25H24F3N3O3 — CID 71454501

IUPACmethyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C25H24F3N3O3/c1-15-12-13-29-23(22(15)31-21(32)14-25(26,27)28)30-16(2)17-8-10-18(11-9-17)19-6-4-5-7-20(19)24(33)34-3/h4-13,16H,14H2,1-3H3,(H,29,30)(H,31,32)/t16-/m1/s1
InChIKeyQMMWVLIFHOMJGB-MRXNPFEDSA-N
MW471.48 g/mol
LogP5.91
Rot. Bonds7

About methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate

methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate (PubChem CID 71454501) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate
PubChem CID71454501
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Namemethyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C25H24F3N3O3/c1-15-12-13-29-23(22(15)31-21(32)14-25(26,27)28)30-16(2)17-8-10-18(11-9-17)19-6-4-5-7-20(19)24(33)34-3/h4-13,16H,14H2,1-3H3,(H,29,30)(H,31,32)/t16-/m1/s1
InChIKeyQMMWVLIFHOMJGB-MRXNPFEDSA-N
XLogP5.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate (CID 71454501) is methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate?
The InChIKey is QMMWVLIFHOMJGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-15-12-13-29-23(22(15)31-21(32)14-25(26,27)28)30-16(2)17-8-10-18(11-9-17)19-6-4-5-7-20(19)24(33)34-3/h4-13,16H,14H2,1-3H3,(H,29,30)(H,31,32)/t16-/m1/s1.
What are the key properties of methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate?
methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate has a molecular weight of 471.48 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 71454501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).