4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide

C23H25F4N5O3 — CID 134584155

IUPAC4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)NNC(=O)C(F)(F)F)cc2)c2cccc(F)c2)CC1
InChIInChI=1S/C23H25F4N5O3/c1-2-30-10-12-31(13-11-30)22(35)32(19-5-3-4-18(24)14-19)15-16-6-8-17(9-7-16)20(33)28-29-21(34)23(25,26)27/h3-9,14H,2,10-13,15H2,1H3,(H,28,33)(H,29,34)
InChIKeyPFRAVMCSEFNQCT-UHFFFAOYSA-N
MW495.48 g/mol
LogP2.91
Rot. Bonds5

About 4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide

4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 134584155) has the molecular formula C23H25F4N5O3 and a molecular weight of 495.48 g/mol. Its IUPAC name is 4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
PubChem CID134584155
Molecular FormulaC23H25F4N5O3
Molecular Weight495.48 g/mol
Exact Mass495.19
IUPAC Name4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)NNC(=O)C(F)(F)F)cc2)c2cccc(F)c2)CC1
InChIInChI=1S/C23H25F4N5O3/c1-2-30-10-12-31(13-11-30)22(35)32(19-5-3-4-18(24)14-19)15-16-6-8-17(9-7-16)20(33)28-29-21(34)23(25,26)27/h3-9,14H,2,10-13,15H2,1H3,(H,28,33)(H,29,34)
InChIKeyPFRAVMCSEFNQCT-UHFFFAOYSA-N
XLogP2.91
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide (CID 134584155) is 4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide is CCN1CCN(C(=O)N(Cc2ccc(C(=O)NNC(=O)C(F)(F)F)cc2)c2cccc(F)c2)CC1.
What is the InChIKey of 4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is PFRAVMCSEFNQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O3/c1-2-30-10-12-31(13-11-30)22(35)32(19-5-3-4-18(24)14-19)15-16-6-8-17(9-7-16)20(33)28-29-21(34)23(25,26)27/h3-9,14H,2,10-13,15H2,1H3,(H,28,33)(H,29,34).
What are the key properties of 4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 495.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(3-fluorophenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 134584155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).