1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide

C21H15F6N3O3 — CID 3799937

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2cccc([N+](=O)[O-])c2)n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15F6N3O3/c1-11-17(19(28)31)9-18(13-3-2-4-16(7-13)30(32)33)29(11)10-12-5-14(20(22,23)24)8-15(6-12)21(25,26)27/h2-9H,10H2,1H3,(H2,28,31)
InChIKeyUWPZNKVCBMEKRJ-UHFFFAOYSA-N
MW471.36 g/mol
LogP5.56
Rot. Bonds5

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide (PubChem CID 3799937) has the molecular formula C21H15F6N3O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
PubChem CID3799937
Molecular FormulaC21H15F6N3O3
Molecular Weight471.36 g/mol
Exact Mass471.10
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2cccc([N+](=O)[O-])c2)n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15F6N3O3/c1-11-17(19(28)31)9-18(13-3-2-4-16(7-13)30(32)33)29(11)10-12-5-14(20(22,23)24)8-15(6-12)21(25,26)27/h2-9H,10H2,1H3,(H2,28,31)
InChIKeyUWPZNKVCBMEKRJ-UHFFFAOYSA-N
XLogP5.56
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.36
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3346250
1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3863533
2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
CID 18522188
1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3799832
2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide
CID 3346252
2-methyl-1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3348125
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
2-methyl-1-[(3-methylphenyl)methyl]-5-naphthalen-2-ylpyrrole-3-carboxamide
CID 5168466
2-methyl-1-[(3-methylphenyl)methyl]-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrole-3-carboxamide
CID 3851003
1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide
CID 174838566
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide (CID 3799937) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2cccc([N+](=O)[O-])c2)n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
The InChIKey is UWPZNKVCBMEKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O3/c1-11-17(19(28)31)9-18(13-3-2-4-16(7-13)30(32)33)29(11)10-12-5-14(20(22,23)24)8-15(6-12)21(25,26)27/h2-9H,10H2,1H3,(H2,28,31).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide has a molecular weight of 471.36 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3799937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).