N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C20H17ClF2N2O5 — CID 18206285

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H17ClF2N2O5/c21-14-8-12(1-3-15(14)30-20(22)23)24-19(27)11-7-18(26)25(10-11)13-2-4-16-17(9-13)29-6-5-28-16/h1-4,8-9,11,20H,5-7,10H2,(H,24,27)
InChIKeyCEXBRARTSWRPRB-UHFFFAOYSA-N
MW438.81 g/mol
LogP3.70
Rot. Bonds5

About N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 18206285) has the molecular formula C20H17ClF2N2O5 and a molecular weight of 438.81 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID18206285
Molecular FormulaC20H17ClF2N2O5
Molecular Weight438.81 g/mol
Exact Mass438.08
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H17ClF2N2O5/c21-14-8-12(1-3-15(14)30-20(22)23)24-19(27)11-7-18(26)25(10-11)13-2-4-16-17(9-13)29-6-5-28-16/h1-4,8-9,11,20H,5-7,10H2,(H,24,27)
InChIKeyCEXBRARTSWRPRB-UHFFFAOYSA-N
XLogP3.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42581384
(3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2559067
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3R)-N-(4-carbamoylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7926395
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484644
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 3334662
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42999603
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46540196
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484
(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 31888932

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 18206285) is N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc(OC(F)F)c(Cl)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CEXBRARTSWRPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O5/c21-14-8-12(1-3-15(14)30-20(22)23)24-19(27)11-7-18(26)25(10-11)13-2-4-16-17(9-13)29-6-5-28-16/h1-4,8-9,11,20H,5-7,10H2,(H,24,27).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 438.81 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 18206285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).