2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide

C26H25F2N5O3 — CID 134085419

IUPAC2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide
SMILESO=C(NCc1ccccc1)C1CN(C(=O)Nc2ccc(F)cc2)CCN1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H25F2N5O3/c27-19-6-10-21(11-7-19)30-25(35)32-14-15-33(26(36)31-22-12-8-20(28)9-13-22)23(17-32)24(34)29-16-18-4-2-1-3-5-18/h1-13,23H,14-17H2,(H,29,34)(H,30,35)(H,31,36)
InChIKeyBELSTJWQKGDIFM-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.03
Rot. Bonds5

About 2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide

2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide (PubChem CID 134085419) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide.

Molecular Properties

Compound Name2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide
PubChem CID134085419
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide
SMILESO=C(NCc1ccccc1)C1CN(C(=O)Nc2ccc(F)cc2)CCN1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H25F2N5O3/c27-19-6-10-21(11-7-19)30-25(35)32-14-15-33(26(36)31-22-12-8-20(28)9-13-22)23(17-32)24(34)29-16-18-4-2-1-3-5-18/h1-13,23H,14-17H2,(H,29,34)(H,30,35)(H,31,36)
InChIKeyBELSTJWQKGDIFM-UHFFFAOYSA-N
XLogP4.03
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-N-benzyl-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 51686692
(2R)-1-N-(4-fluorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468552
(2S,4S)-2-N-[(4-fluorophenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443681
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide
CID 134085199
(2R,4R)-2-N-benzyl-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443674
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
(2S,4S)-2-N-[(3-fluorophenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7450562
2-N-(4-fluorophenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814809
(2R)-1-N-(4-fluorophenyl)-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1445832
1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide
CID 134085417
(2R)-1-N-(3-acetylphenyl)-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1443384

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide?
The IUPAC name of 2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide (CID 134085419) is 2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide.
What is the SMILES notation for 2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide?
The canonical SMILES for 2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide is O=C(NCc1ccccc1)C1CN(C(=O)Nc2ccc(F)cc2)CCN1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide?
The InChIKey is BELSTJWQKGDIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c27-19-6-10-21(11-7-19)30-25(35)32-14-15-33(26(36)31-22-12-8-20(28)9-13-22)23(17-32)24(34)29-16-18-4-2-1-3-5-18/h1-13,23H,14-17H2,(H,29,34)(H,30,35)(H,31,36).
What are the key properties of 2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide?
2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide has a molecular weight of 493.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide is sourced from PubChem (CID 134085419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).