1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide

C18H23F3N4O3 — CID 56555093

IUPAC1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C(=O)NCC(F)(F)F
InChIInChI=1S/C18H23F3N4O3/c1-11-6-7-12(16(27)24(2)3)9-13(11)23-17(28)25-8-4-5-14(25)15(26)22-10-18(19,20)21/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyKFNFVSUIHTYXCD-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.37
Rot. Bonds4

About 1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide

1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 56555093) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID56555093
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C(=O)NCC(F)(F)F
InChIInChI=1S/C18H23F3N4O3/c1-11-6-7-12(16(27)24(2)3)9-13(11)23-17(28)25-8-4-5-14(25)15(26)22-10-18(19,20)21/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyKFNFVSUIHTYXCD-UHFFFAOYSA-N
XLogP2.37
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55687454
4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 120522342
3-(hydroxymethyl)-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 86994889
(2R)-2-N-benzyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 1441944
1-(2-methylpropanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 156794409
2-N-tert-butyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230177
2-N,2-N-dimethyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 53015936
1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555074
1-(3,5-dimethoxy-4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669558
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
1-N-[4-(2-methoxyphenoxy)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555228

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide (CID 56555093) is 1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide is Cc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C(=O)NCC(F)(F)F.
What is the InChIKey of 1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is KFNFVSUIHTYXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-11-6-7-12(16(27)24(2)3)9-13(11)23-17(28)25-8-4-5-14(25)15(26)22-10-18(19,20)21/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,22,26)(H,23,28).
What are the key properties of 1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 400.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 56555093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).