methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate

C23H23F3N2O3 — CID 24989988

IUPACmethyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1ccc(N(Cc2cccc3c2NCCC3)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O3/c1-31-21(29)19-12-18(19)14-7-9-17(10-8-14)28(22(30)23(24,25)26)13-16-5-2-4-15-6-3-11-27-20(15)16/h2,4-5,7-10,18-19,27H,3,6,11-13H2,1H3
InChIKeySHVQTIMMPKVTPY-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.42
Rot. Bonds5

About methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate

methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 24989988) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate
PubChem CID24989988
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Namemethyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1ccc(N(Cc2cccc3c2NCCC3)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O3/c1-31-21(29)19-12-18(19)14-7-9-17(10-8-14)28(22(30)23(24,25)26)13-16-5-2-4-15-6-3-11-27-20(15)16/h2,4-5,7-10,18-19,27H,3,6,11-13H2,1H3
InChIKeySHVQTIMMPKVTPY-UHFFFAOYSA-N
XLogP4.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate (CID 24989988) is methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate is COC(=O)C1CC1c1ccc(N(Cc2cccc3c2NCCC3)C(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is SHVQTIMMPKVTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-31-21(29)19-12-18(19)14-7-9-17(10-8-14)28(22(30)23(24,25)26)13-16-5-2-4-15-6-3-11-27-20(15)16/h2,4-5,7-10,18-19,27H,3,6,11-13H2,1H3.
What are the key properties of methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate?
methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 432.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1,2,3,4-tetrahydroquinolin-8-ylmethyl-(2,2,2-trifluoroacetyl)amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 24989988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).