N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide

C25H26FN3O4 — CID 42810347

IUPACN-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide
SMILESCc1c(N2CCOCC2)c(C)n(Cc2cccc(F)c2)c1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H26FN3O4/c1-16-23(28-8-10-31-11-9-28)17(2)29(14-18-4-3-5-19(26)12-18)24(16)25(30)27-20-6-7-21-22(13-20)33-15-32-21/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,27,30)
InChIKeyRBZWYSNSFVDHMM-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.11
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide (PubChem CID 42810347) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide
PubChem CID42810347
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide
SMILESCc1c(N2CCOCC2)c(C)n(Cc2cccc(F)c2)c1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H26FN3O4/c1-16-23(28-8-10-31-11-9-28)17(2)29(14-18-4-3-5-19(26)12-18)24(16)25(30)27-20-6-7-21-22(13-20)33-15-32-21/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,27,30)
InChIKeyRBZWYSNSFVDHMM-UHFFFAOYSA-N
XLogP4.11
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-fluorophenyl)methyl]-3,5-dimethyl-N-(3-methylphenyl)-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42810346
1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42792459
N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42810341
1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42792470
3,5-dimethyl-4-morpholin-4-yl-N-(pyridin-4-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 42789806
1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 42789760
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 35101594
[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7206005
N-(1,3-benzodioxol-5-yl)-N'-(2-morpholin-4-ylphenyl)propanediamide
CID 108956531
N-(1,3-benzodioxol-5-yl)-2-[1-[(3-fluorophenyl)methyl]-7-oxopyrrolo[2,3-c]pyridin-6-yl]acetamide
CID 53164348
[3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3499353

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide (CID 42810347) is N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide is Cc1c(N2CCOCC2)c(C)n(Cc2cccc(F)c2)c1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide?
The InChIKey is RBZWYSNSFVDHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-16-23(28-8-10-31-11-9-28)17(2)29(14-18-4-3-5-19(26)12-18)24(16)25(30)27-20-6-7-21-22(13-20)33-15-32-21/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide is sourced from PubChem (CID 42810347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).