1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide

C25H27F4N5O4 — CID 134085417

IUPAC1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide
SMILESO=C(NCC1CCCO1)C1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)CCN1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H27F4N5O4/c26-17-5-9-19(10-6-17)32-24(37)34-12-11-33(15-21(34)22(35)30-14-20-2-1-13-38-20)23(36)31-18-7-3-16(4-8-18)25(27,28)29/h3-10,20-21H,1-2,11-15H2,(H,30,35)(H,31,36)(H,32,37)
InChIKeyVSHLRUIEPZRABK-UHFFFAOYSA-N
MW537.51 g/mol
LogP3.89
Rot. Bonds5

About 1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide

1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide (PubChem CID 134085417) has the molecular formula C25H27F4N5O4 and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide.

Molecular Properties

Compound Name1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide
PubChem CID134085417
Molecular FormulaC25H27F4N5O4
Molecular Weight537.51 g/mol
Exact Mass537.20
IUPAC Name1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide
SMILESO=C(NCC1CCCO1)C1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)CCN1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H27F4N5O4/c26-17-5-9-19(10-6-17)32-24(37)34-12-11-33(15-21(34)22(35)30-14-20-2-1-13-38-20)23(36)31-18-7-3-16(4-8-18)25(27,28)29/h3-10,20-21H,1-2,11-15H2,(H,30,35)(H,31,36)(H,32,37)
InChIKeyVSHLRUIEPZRABK-UHFFFAOYSA-N
XLogP3.89
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide
CID 134085344
1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 134085134
4-N-(4-fluorophenyl)-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146968
2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide
CID 134085419
(2R)-1-N-(4-ethoxyphenyl)-2-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443229
4-(hydroxymethyl)-4-[[(2R)-oxan-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 95218387
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
3-N-(oxolan-2-ylmethyl)-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109103988
(2S)-1-N-(3-acetylphenyl)-2-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443364
1-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 18154535
N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3926906

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide?
The IUPAC name of 1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide (CID 134085417) is 1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide.
What is the SMILES notation for 1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide?
The canonical SMILES for 1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide is O=C(NCC1CCCO1)C1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)CCN1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide?
The InChIKey is VSHLRUIEPZRABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O4/c26-17-5-9-19(10-6-17)32-24(37)34-12-11-33(15-21(34)22(35)30-14-20-2-1-13-38-20)23(36)31-18-7-3-16(4-8-18)25(27,28)29/h3-10,20-21H,1-2,11-15H2,(H,30,35)(H,31,36)(H,32,37).
What are the key properties of 1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide?
1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide has a molecular weight of 537.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide is sourced from PubChem (CID 134085417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).