methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate

C25H25F4N3O2 — CID 90365405

IUPACmethyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate
SMILESCOC(=O)N(Cc1cc(CF)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C25H25F4N3O2/c1-34-24(33)32(15-18-10-17(14-26)11-21(12-18)25(27,28)29)16-20-13-19-6-2-3-7-22(19)30-23(20)31-8-4-5-9-31/h2-3,6-7,10-13H,4-5,8-9,14-16H2,1H3
InChIKeyDXIPULQCOFCICA-UHFFFAOYSA-N
MW475.49 g/mol
LogP6.09
Rot. Bonds6

About methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate

methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate (PubChem CID 90365405) has the molecular formula C25H25F4N3O2 and a molecular weight of 475.49 g/mol. Its IUPAC name is methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate
PubChem CID90365405
Molecular FormulaC25H25F4N3O2
Molecular Weight475.49 g/mol
Exact Mass475.19
IUPAC Namemethyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate
SMILESCOC(=O)N(Cc1cc(CF)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C25H25F4N3O2/c1-34-24(33)32(15-18-10-17(14-26)11-21(12-18)25(27,28)29)16-20-13-19-6-2-3-7-22(19)30-23(20)31-8-4-5-9-31/h2-3,6-7,10-13H,4-5,8-9,14-16H2,1H3
InChIKeyDXIPULQCOFCICA-UHFFFAOYSA-N
XLogP6.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate?
The IUPAC name of methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate (CID 90365405) is methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate?
The canonical SMILES for methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate is COC(=O)N(Cc1cc(CF)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCC1.
What is the InChIKey of methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate?
The InChIKey is DXIPULQCOFCICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O2/c1-34-24(33)32(15-18-10-17(14-26)11-21(12-18)25(27,28)29)16-20-13-19-6-2-3-7-22(19)30-23(20)31-8-4-5-9-31/h2-3,6-7,10-13H,4-5,8-9,14-16H2,1H3.
What are the key properties of methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate?
methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate has a molecular weight of 475.49 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate is sourced from PubChem (CID 90365405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).