N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C17H20F3N3O2 — CID 110343971

IUPACN-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)16(25)23-11-3-4-14(23)15(24)21-12-5-7-13(8-6-12)22-9-1-2-10-22/h5-8,14H,1-4,9-11H2,(H,21,24)
InChIKeyLWISPCVPFRKLJK-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.78
Rot. Bonds3

About N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110343971) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110343971
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC NameN-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)16(25)23-11-3-4-14(23)15(24)21-12-5-7-13(8-6-12)22-9-1-2-10-22/h5-8,14H,1-4,9-11H2,(H,21,24)
InChIKeyLWISPCVPFRKLJK-UHFFFAOYSA-N
XLogP2.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
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

methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 110343966
(2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 94621419
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110867641
N-(2-chlorophenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343933
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110405201
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
N-(3-methyl-2-oxo-1,3-dihydroindol-5-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110405940
(2S)-N-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6707472
N-(2-methyl-6-propan-2-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343928
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 130292250
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110639941
N-(4-pyrrolidin-1-ylphenyl)oxane-4-carboxamide
CID 30795120

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110343971) is N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(N2CCCC2)cc1)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is LWISPCVPFRKLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c18-17(19,20)16(25)23-11-3-4-14(23)15(24)21-12-5-7-13(8-6-12)22-9-1-2-10-22/h5-8,14H,1-4,9-11H2,(H,21,24).
What are the key properties of N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 355.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110343971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).