N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

C24H25ClF3N5O2 — CID 68958901

IUPACN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C24H25ClF3N5O2/c1-31-23(20(25)14-29-31)19-13-17(6-7-21(19)35-2)30-22(34)15-32-8-10-33(11-9-32)18-5-3-4-16(12-18)24(26,27)28/h3-7,12-14H,8-11,15H2,1-2H3,(H,30,34)
InChIKeyBOKZCPABTPCGJD-UHFFFAOYSA-N
MW507.94 g/mol
LogP4.53
Rot. Bonds6

About N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 68958901) has the molecular formula C24H25ClF3N5O2 and a molecular weight of 507.94 g/mol. Its IUPAC name is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID68958901
Molecular FormulaC24H25ClF3N5O2
Molecular Weight507.94 g/mol
Exact Mass507.16
IUPAC NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C24H25ClF3N5O2/c1-31-23(20(25)14-29-31)19-13-17(6-7-21(19)35-2)30-22(34)15-32-8-10-33(11-9-32)18-5-3-4-16(12-18)24(26,27)28/h3-7,12-14H,8-11,15H2,1-2H3,(H,30,34)
InChIKeyBOKZCPABTPCGJD-UHFFFAOYSA-N
XLogP4.53
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.94
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 68958901) is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is COc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1-c1c(Cl)cnn1C.
What is the InChIKey of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is BOKZCPABTPCGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O2/c1-31-23(20(25)14-29-31)19-13-17(6-7-21(19)35-2)30-22(34)15-32-8-10-33(11-9-32)18-5-3-4-16(12-18)24(26,27)28/h3-7,12-14H,8-11,15H2,1-2H3,(H,30,34).
What are the key properties of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 507.94 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 68958901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).