N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C19H25F3N4O2 — CID 110405201

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)C3CCCN3C(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H25F3N4O2/c1-24-9-11-25(12-10-24)15-6-4-14(5-7-15)13-23-17(27)16-3-2-8-26(16)18(28)19(20,21)22/h4-7,16H,2-3,8-13H2,1H3,(H,23,27)
InChIKeyAZALNYPALBLXJZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP1.61
Rot. Bonds4

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110405201) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110405201
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)C3CCCN3C(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H25F3N4O2/c1-24-9-11-25(12-10-24)15-6-4-14(5-7-15)13-23-17(27)16-3-2-8-26(16)18(28)19(20,21)22/h4-7,16H,2-3,8-13H2,1H3,(H,23,27)
InChIKeyAZALNYPALBLXJZ-UHFFFAOYSA-N
XLogP1.61
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343971
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110405067
N-[(1-methylindol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110371599
(2S)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6697769
N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110288042
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
N-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 86587583
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110642182
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
(2S)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6701835
2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110343907
1-(3,5-dichlorobenzoyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55840725

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110405201) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CN1CCN(c2ccc(CNC(=O)C3CCCN3C(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is AZALNYPALBLXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-24-9-11-25(12-10-24)15-6-4-14(5-7-15)13-23-17(27)16-3-2-8-26(16)18(28)19(20,21)22/h4-7,16H,2-3,8-13H2,1H3,(H,23,27).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110405201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).