methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate

C25H27F3N2O4 — CID 11670114

IUPACmethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCCC2)cc1
InChIInChI=1S/C25H27F3N2O4/c1-34-22(32)20-8-4-3-7-19(20)18-11-9-17(10-12-18)16-29-23(33)24(13-5-2-6-14-24)30-21(31)15-25(26,27)28/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,29,33)(H,30,31)
InChIKeyZAVGJTCHPQJARU-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.53
Rot. Bonds7

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

methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate (PubChem CID 11670114) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate
PubChem CID11670114
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Namemethyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCCC2)cc1
InChIInChI=1S/C25H27F3N2O4/c1-34-22(32)20-8-4-3-7-19(20)18-11-9-17(10-12-18)16-29-23(33)24(13-5-2-6-14-24)30-21(31)15-25(26,27)28/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,29,33)(H,30,31)
InChIKeyZAVGJTCHPQJARU-UHFFFAOYSA-N
XLogP4.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate (CID 11670114) is methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCCCC2)cc1.
What is the InChIKey of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is ZAVGJTCHPQJARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-34-22(32)20-8-4-3-7-19(20)18-11-9-17(10-12-18)16-29-23(33)24(13-5-2-6-14-24)30-21(31)15-25(26,27)28/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,29,33)(H,30,31).
What are the key properties of methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 476.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11670114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).