methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

C14H16F3N3O3 — CID 139148353

IUPACmethyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1C[C@H](C)Nc2cccc(NC(=O)C(F)(F)F)c21
InChIInChI=1S/C14H16F3N3O3/c1-7-6-10(20-13(22)23-2)11-8(18-7)4-3-5-9(11)19-12(21)14(15,16)17/h3-5,7,10,18H,6H2,1-2H3,(H,19,21)(H,20,22)/t7-,10+/m0/s1
InChIKeyAOKXOKXRPIZLBJ-OIBJUYFYSA-N
MW331.29 g/mol
LogP2.79
Rot. Bonds2

About methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (PubChem CID 139148353) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
PubChem CID139148353
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Namemethyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1C[C@H](C)Nc2cccc(NC(=O)C(F)(F)F)c21
InChIInChI=1S/C14H16F3N3O3/c1-7-6-10(20-13(22)23-2)11-8(18-7)4-3-5-9(11)19-12(21)14(15,16)17/h3-5,7,10,18H,6H2,1-2H3,(H,19,21)(H,20,22)/t7-,10+/m0/s1
InChIKeyAOKXOKXRPIZLBJ-OIBJUYFYSA-N
XLogP2.79
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The IUPAC name of methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (CID 139148353) is methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The canonical SMILES for methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is COC(=O)N[C@@H]1C[C@H](C)Nc2cccc(NC(=O)C(F)(F)F)c21.
What is the InChIKey of methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The InChIKey is AOKXOKXRPIZLBJ-OIBJUYFYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-7-6-10(20-13(22)23-2)11-8(18-7)4-3-5-9(11)19-12(21)14(15,16)17/h3-5,7,10,18H,6H2,1-2H3,(H,19,21)(H,20,22)/t7-,10+/m0/s1.
What are the key properties of methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate has a molecular weight of 331.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,4R)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is sourced from PubChem (CID 139148353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).