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

C26H25F6N3O2 — CID 57473631

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCCC1
InChIInChI=1S/C26H25F6N3O2/c1-37-24(36)35(15-17-11-20(25(27,28)29)14-21(12-17)26(30,31)32)16-19-13-18-7-3-4-8-22(18)33-23(19)34-9-5-2-6-10-34/h3-4,7-8,11-14H,2,5-6,9-10,15-16H2,1H3
InChIKeyUUDATXLGUIOCQJ-UHFFFAOYSA-N
MW525.49 g/mol
LogP7.03
Rot. Bonds5

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

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate (PubChem CID 57473631) has the molecular formula C26H25F6N3O2 and a molecular weight of 525.49 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate
PubChem CID57473631
Molecular FormulaC26H25F6N3O2
Molecular Weight525.49 g/mol
Exact Mass525.19
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCCC1
InChIInChI=1S/C26H25F6N3O2/c1-37-24(36)35(15-17-11-20(25(27,28)29)14-21(12-17)26(30,31)32)16-19-13-18-7-3-4-8-22(18)33-23(19)34-9-5-2-6-10-34/h3-4,7-8,11-14H,2,5-6,9-10,15-16H2,1H3
InChIKeyUUDATXLGUIOCQJ-UHFFFAOYSA-N
XLogP7.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 57.03
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-piperidin-1-ylquinolin-3-yl)methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate (CID 57473631) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCCC1.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate?
The InChIKey is UUDATXLGUIOCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O2/c1-37-24(36)35(15-17-11-20(25(27,28)29)14-21(12-17)26(30,31)32)16-19-13-18-7-3-4-8-22(18)33-23(19)34-9-5-2-6-10-34/h3-4,7-8,11-14H,2,5-6,9-10,15-16H2,1H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate has a molecular weight of 525.49 g/mol, XLogP of 7.03, 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-piperidin-1-ylquinolin-3-yl)methyl]carbamate is sourced from PubChem (CID 57473631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).