N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

C23H26ClFN6O2 — CID 70802569

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NCc3ccc(Cl)c(F)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C23H26ClFN6O2/c1-3-33-22-13-18(5-7-21(22)31-15-27-16(2)28-31)29-8-10-30(11-9-29)23(32)26-14-17-4-6-19(24)20(25)12-17/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,26,32)
InChIKeyFWLCACAYRILCHW-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.80
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide (PubChem CID 70802569) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
PubChem CID70802569
Molecular FormulaC23H26ClFN6O2
Molecular Weight472.95 g/mol
Exact Mass472.18
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
SMILESCCOc1cc(N2CCN(C(=O)NCc3ccc(Cl)c(F)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C23H26ClFN6O2/c1-3-33-22-13-18(5-7-21(22)31-15-27-16(2)28-31)29-8-10-30(11-9-29)23(32)26-14-17-4-6-19(24)20(25)12-17/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,26,32)
InChIKeyFWLCACAYRILCHW-UHFFFAOYSA-N
XLogP3.80
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide (CID 70802569) is N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide is CCOc1cc(N2CCN(C(=O)NCc3ccc(Cl)c(F)c3)CC2)ccc1-n1cnc(C)n1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is FWLCACAYRILCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c1-3-33-22-13-18(5-7-21(22)31-15-27-16(2)28-31)29-8-10-30(11-9-29)23(32)26-14-17-4-6-19(24)20(25)12-17/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,26,32).
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 70802569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).