1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide

C19H24ClF3N4O2 — CID 56555074

IUPAC1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1C(=O)Nc1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C19H24ClF3N4O2/c20-14-11-13(6-7-15(14)26-8-2-1-3-9-26)25-18(29)27-10-4-5-16(27)17(28)24-12-19(21,22)23/h6-7,11,16H,1-5,8-10,12H2,(H,24,28)(H,25,29)
InChIKeyOGXCNKWJTYSUPB-UHFFFAOYSA-N
MW432.87 g/mol
LogP4.01
Rot. Bonds4

About 1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide

1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 56555074) has the molecular formula C19H24ClF3N4O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is 1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID56555074
Molecular FormulaC19H24ClF3N4O2
Molecular Weight432.87 g/mol
Exact Mass432.15
IUPAC Name1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1C(=O)Nc1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C19H24ClF3N4O2/c20-14-11-13(6-7-15(14)26-8-2-1-3-9-26)25-18(29)27-10-4-5-16(27)17(28)24-12-19(21,22)23/h6-7,11,16H,1-5,8-10,12H2,(H,24,28)(H,25,29)
InChIKeyOGXCNKWJTYSUPB-UHFFFAOYSA-N
XLogP4.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
(2R)-1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 79034954
(3R)-N-(3-chloro-4-piperidin-1-ylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 94819719
1-N-[4-(2-methoxyphenoxy)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555228
1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
CID 107614585
(2S)-1-N-(4-chlorophenyl)-2-N-[(2-chlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468963
1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56554703
1-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 47048348
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107576464
1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555093
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide
CID 119036537

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide (CID 56555074) is 1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide is O=C(NCC(F)(F)F)C1CCCN1C(=O)Nc1ccc(N2CCCCC2)c(Cl)c1.
What is the InChIKey of 1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is OGXCNKWJTYSUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF3N4O2/c20-14-11-13(6-7-15(14)26-8-2-1-3-9-26)25-18(29)27-10-4-5-16(27)17(28)24-12-19(21,22)23/h6-7,11,16H,1-5,8-10,12H2,(H,24,28)(H,25,29).
What are the key properties of 1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 432.87 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 56555074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).