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

C21H22ClFN6O2 — CID 70802810

IUPACN-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C21H22ClFN6O2/c1-14-24-13-29(26-14)19-6-4-16(12-20(19)31-2)27-7-9-28(10-8-27)21(30)25-15-3-5-18(23)17(22)11-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)
InChIKeyAABFPARRUPIZRP-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.73
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide (PubChem CID 70802810) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
PubChem CID70802810
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)ccc1-n1cnc(C)n1
InChIInChI=1S/C21H22ClFN6O2/c1-14-24-13-29(26-14)19-6-4-16(12-20(19)31-2)27-7-9-28(10-8-27)21(30)25-15-3-5-18(23)17(22)11-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)
InChIKeyAABFPARRUPIZRP-UHFFFAOYSA-N
XLogP3.73
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide (CID 70802810) is N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide is COc1cc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)ccc1-n1cnc(C)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is AABFPARRUPIZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-14-24-13-29(26-14)19-6-4-16(12-20(19)31-2)27-7-9-28(10-8-27)21(30)25-15-3-5-18(23)17(22)11-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 444.90 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 70802810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).