1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine

C21H24ClF2NO3 — CID 123868598

IUPAC1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine
SMILESCOc1cccc(OC)c1C1CC(C)CN1Cc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C21H24ClF2NO3/c1-13-9-16(20-18(26-2)5-4-6-19(20)27-3)25(11-13)12-14-7-8-17(15(22)10-14)28-21(23)24/h4-8,10,13,16,21H,9,11-12H2,1-3H3
InChIKeyNATPNLPEWCSFDG-UHFFFAOYSA-N
MW411.88 g/mol
LogP5.54
Rot. Bonds7

About 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine

1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine (PubChem CID 123868598) has the molecular formula C21H24ClF2NO3 and a molecular weight of 411.88 g/mol. Its IUPAC name is 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine.

Molecular Properties

Compound Name1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine
PubChem CID123868598
Molecular FormulaC21H24ClF2NO3
Molecular Weight411.88 g/mol
Exact Mass411.14
IUPAC Name1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine
SMILESCOc1cccc(OC)c1C1CC(C)CN1Cc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C21H24ClF2NO3/c1-13-9-16(20-18(26-2)5-4-6-19(20)27-3)25(11-13)12-14-7-8-17(15(22)10-14)28-21(23)24/h4-8,10,13,16,21H,9,11-12H2,1-3H3
InChIKeyNATPNLPEWCSFDG-UHFFFAOYSA-N
XLogP5.54
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.88
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine?
The IUPAC name of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine (CID 123868598) is 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine.
What is the SMILES notation for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine?
The canonical SMILES for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine is COc1cccc(OC)c1C1CC(C)CN1Cc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine?
The InChIKey is NATPNLPEWCSFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2NO3/c1-13-9-16(20-18(26-2)5-4-6-19(20)27-3)25(11-13)12-14-7-8-17(15(22)10-14)28-21(23)24/h4-8,10,13,16,21H,9,11-12H2,1-3H3.
What are the key properties of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine?
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine has a molecular weight of 411.88 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2-(2,6-dimethoxyphenyl)-4-methylpyrrolidine is sourced from PubChem (CID 123868598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).