N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide

C21H16ClF6N3O2 — CID 10163534

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H16ClF6N3O2/c1-19(2,33-15-9-3-12(22)4-10-15)18(32)29-13-5-7-14(8-6-13)31-17(21(26,27)28)11-16(30-31)20(23,24)25/h3-11H,1-2H3,(H,29,32)
InChIKeyJEMKPTNXYYYUCY-UHFFFAOYSA-N
MW491.82 g/mol
LogP6.36
Rot. Bonds5

About N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide (PubChem CID 10163534) has the molecular formula C21H16ClF6N3O2 and a molecular weight of 491.82 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
PubChem CID10163534
Molecular FormulaC21H16ClF6N3O2
Molecular Weight491.82 g/mol
Exact Mass491.08
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H16ClF6N3O2/c1-19(2,33-15-9-3-12(22)4-10-15)18(32)29-13-5-7-14(8-6-13)31-17(21(26,27)28)11-16(30-31)20(23,24)25/h3-11H,1-2H3,(H,29,32)
InChIKeyJEMKPTNXYYYUCY-UHFFFAOYSA-N
XLogP6.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.82
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide (CID 10163534) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The InChIKey is JEMKPTNXYYYUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF6N3O2/c1-19(2,33-15-9-3-12(22)4-10-15)18(32)29-13-5-7-14(8-6-13)31-17(21(26,27)28)11-16(30-31)20(23,24)25/h3-11H,1-2H3,(H,29,32).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide has a molecular weight of 491.82 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 10163534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).