1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide

C25H26F3N3O2 — CID 42792470

IUPAC1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide
SMILESCc1c(N2CCOCC2)c(C)n(Cc2c(F)cccc2F)c1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H26F3N3O2/c1-16-23(30-10-12-33-13-11-30)17(2)31(15-20-21(27)4-3-5-22(20)28)24(16)25(32)29-14-18-6-8-19(26)9-7-18/h3-9H,10-15H2,1-2H3,(H,29,32)
InChIKeyQCSHMKZSECCRBF-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.34
Rot. Bonds6

About 1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide

1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide (PubChem CID 42792470) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide
PubChem CID42792470
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide
SMILESCc1c(N2CCOCC2)c(C)n(Cc2c(F)cccc2F)c1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H26F3N3O2/c1-16-23(30-10-12-33-13-11-30)17(2)31(15-20-21(27)4-3-5-22(20)28)24(16)25(32)29-14-18-6-8-19(26)9-7-18/h3-9H,10-15H2,1-2H3,(H,29,32)
InChIKeyQCSHMKZSECCRBF-UHFFFAOYSA-N
XLogP4.34
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 4660277
1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42792459
3,5-dimethyl-4-morpholin-4-yl-N-(pyridin-4-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 42789806
1-[(3-fluorophenyl)methyl]-3,5-dimethyl-N-(3-methylphenyl)-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42810346
ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789701
3,5-dimethyl-1-[(2-methylphenyl)methyl]-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 46134442
1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 42789760
N-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42810347
1-[(2,4-difluorophenyl)methyl]-4-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxamide
CID 42810113
3,5-dimethyl-4-morpholin-4-yl-1-prop-2-enyl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 3520568
[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42789813
[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone
CID 42789748

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide (CID 42792470) is 1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide is Cc1c(N2CCOCC2)c(C)n(Cc2c(F)cccc2F)c1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide?
The InChIKey is QCSHMKZSECCRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-16-23(30-10-12-33-13-11-30)17(2)31(15-20-21(27)4-3-5-22(20)28)24(16)25(32)29-14-18-6-8-19(26)9-7-18/h3-9H,10-15H2,1-2H3,(H,29,32).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide?
1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide is sourced from PubChem (CID 42792470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).