2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide

C27H34F3N5O2 — CID 89022527

IUPAC2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CN(C(=O)N(N)C(C)C)c1ccc(C2CCN(C(C(=O)NCC(F)(F)F)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H34F3N5O2/c1-4-34(26(37)35(31)19(2)3)23-12-10-20(11-13-23)21-14-16-33(17-15-21)24(22-8-6-5-7-9-22)25(36)32-18-27(28,29)30/h4-13,19,21,24H,1,14-18,31H2,2-3H3,(H,32,36)
InChIKeySVFFERMLUCPABR-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.94
Rot. Bonds8

About 2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 89022527) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID89022527
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CN(C(=O)N(N)C(C)C)c1ccc(C2CCN(C(C(=O)NCC(F)(F)F)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H34F3N5O2/c1-4-34(26(37)35(31)19(2)3)23-12-10-20(11-13-23)21-14-16-33(17-15-21)24(22-8-6-5-7-9-22)25(36)32-18-27(28,29)30/h4-13,19,21,24H,1,14-18,31H2,2-3H3,(H,32,36)
InChIKeySVFFERMLUCPABR-UHFFFAOYSA-N
XLogP4.94
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide (CID 89022527) is 2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide is C=CN(C(=O)N(N)C(C)C)c1ccc(C2CCN(C(C(=O)NCC(F)(F)F)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SVFFERMLUCPABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-4-34(26(37)35(31)19(2)3)23-12-10-20(11-13-23)21-14-16-33(17-15-21)24(22-8-6-5-7-9-22)25(36)32-18-27(28,29)30/h4-13,19,21,24H,1,14-18,31H2,2-3H3,(H,32,36).
What are the key properties of 2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 517.60 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperidin-1-yl]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 89022527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).