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

C25H23F6N3O2 — CID 57473630

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C25H23F6N3O2/c1-36-23(35)34(14-16-10-19(24(26,27)28)13-20(11-16)25(29,30)31)15-18-12-17-6-2-3-7-21(17)32-22(18)33-8-4-5-9-33/h2-3,6-7,10-13H,4-5,8-9,14-15H2,1H3
InChIKeyOTJKJXBUSVHYSY-UHFFFAOYSA-N
MW511.47 g/mol
LogP6.64
Rot. Bonds5

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

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate (PubChem CID 57473630) has the molecular formula C25H23F6N3O2 and a molecular weight of 511.47 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate
PubChem CID57473630
Molecular FormulaC25H23F6N3O2
Molecular Weight511.47 g/mol
Exact Mass511.17
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C25H23F6N3O2/c1-36-23(35)34(14-16-10-19(24(26,27)28)13-20(11-16)25(29,30)31)15-18-12-17-6-2-3-7-21(17)32-22(18)33-8-4-5-9-33/h2-3,6-7,10-13H,4-5,8-9,14-15H2,1H3
InChIKeyOTJKJXBUSVHYSY-UHFFFAOYSA-N
XLogP6.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate (CID 57473630) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCC1.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate?
The InChIKey is OTJKJXBUSVHYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N3O2/c1-36-23(35)34(14-16-10-19(24(26,27)28)13-20(11-16)25(29,30)31)15-18-12-17-6-2-3-7-21(17)32-22(18)33-8-4-5-9-33/h2-3,6-7,10-13H,4-5,8-9,14-15H2,1H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate has a molecular weight of 511.47 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate is sourced from PubChem (CID 57473630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).