N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide

C20H23ClF4N4O — CID 58157037

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide
SMILESO=C(Cc1cnn(CCN2CCCCC2)c1C(F)(F)F)NCc1ccc(F)cc1Cl
InChIInChI=1S/C20H23ClF4N4O/c21-17-11-16(22)5-4-14(17)12-26-18(30)10-15-13-27-29(19(15)20(23,24)25)9-8-28-6-2-1-3-7-28/h4-5,11,13H,1-3,6-10,12H2,(H,26,30)
InChIKeyRKERPNWAGMSJCQ-UHFFFAOYSA-N
MW446.88 g/mol
LogP4.04
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide (PubChem CID 58157037) has the molecular formula C20H23ClF4N4O and a molecular weight of 446.88 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide
PubChem CID58157037
Molecular FormulaC20H23ClF4N4O
Molecular Weight446.88 g/mol
Exact Mass446.15
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide
SMILESO=C(Cc1cnn(CCN2CCCCC2)c1C(F)(F)F)NCc1ccc(F)cc1Cl
InChIInChI=1S/C20H23ClF4N4O/c21-17-11-16(22)5-4-14(17)12-26-18(30)10-15-13-27-29(19(15)20(23,24)25)9-8-28-6-2-1-3-7-28/h4-5,11,13H,1-3,6-10,12H2,(H,26,30)
InChIKeyRKERPNWAGMSJCQ-UHFFFAOYSA-N
XLogP4.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide (CID 58157037) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide is O=C(Cc1cnn(CCN2CCCCC2)c1C(F)(F)F)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
The InChIKey is RKERPNWAGMSJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF4N4O/c21-17-11-16(22)5-4-14(17)12-26-18(30)10-15-13-27-29(19(15)20(23,24)25)9-8-28-6-2-1-3-7-28/h4-5,11,13H,1-3,6-10,12H2,(H,26,30).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide has a molecular weight of 446.88 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 58157037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).