[4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate

C25H26Cl2F3N3O3 — CID 66671733

IUPAC[4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate
SMILESCNC(=O)ON1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(C(F)(F)F)cc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C25H26Cl2F3N3O3/c1-31-24(35)36-32-9-7-19(8-10-32)33-11-6-16(23(33)34)12-20-21(26)13-17(14-22(20)27)15-2-4-18(5-3-15)25(28,29)30/h2-5,13-14,16,19H,6-12H2,1H3,(H,31,35)
InChIKeyQOKGSEPMEHPINM-UHFFFAOYSA-N
MW544.40 g/mol
LogP5.81
Rot. Bonds5

About [4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate

[4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate (PubChem CID 66671733) has the molecular formula C25H26Cl2F3N3O3 and a molecular weight of 544.40 g/mol. Its IUPAC name is [4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate
PubChem CID66671733
Molecular FormulaC25H26Cl2F3N3O3
Molecular Weight544.40 g/mol
Exact Mass543.13
IUPAC Name[4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate
SMILESCNC(=O)ON1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(C(F)(F)F)cc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C25H26Cl2F3N3O3/c1-31-24(35)36-32-9-7-19(8-10-32)33-11-6-16(23(33)34)12-20-21(26)13-17(14-22(20)27)15-2-4-18(5-3-15)25(28,29)30/h2-5,13-14,16,19H,6-12H2,1H3,(H,31,35)
InChIKeyQOKGSEPMEHPINM-UHFFFAOYSA-N
XLogP5.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.40
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate?
The IUPAC name of [4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate (CID 66671733) is [4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate.
What is the SMILES notation for [4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate?
The canonical SMILES for [4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate is CNC(=O)ON1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(C(F)(F)F)cc4)cc3Cl)C2=O)CC1.
What is the InChIKey of [4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate?
The InChIKey is QOKGSEPMEHPINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F3N3O3/c1-31-24(35)36-32-9-7-19(8-10-32)33-11-6-16(23(33)34)12-20-21(26)13-17(14-22(20)27)15-2-4-18(5-3-15)25(28,29)30/h2-5,13-14,16,19H,6-12H2,1H3,(H,31,35).
What are the key properties of [4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate?
[4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate has a molecular weight of 544.40 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate is sourced from PubChem (CID 66671733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).