2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide

C20H25ClFN5O2 — CID 45245128

IUPAC2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESCN(CCc1cnn(C)c1)C(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H25ClFN5O2/c1-25(7-5-15-11-24-26(2)12-15)19(28)10-18-20(29)23-6-8-27(18)13-14-3-4-16(21)17(22)9-14/h3-4,9,11-12,18H,5-8,10,13H2,1-2H3,(H,23,29)
InChIKeyTWOAXGKYVDOFGP-UHFFFAOYSA-N
MW421.90 g/mol
LogP1.60
Rot. Bonds7

About 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide

2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide (PubChem CID 45245128) has the molecular formula C20H25ClFN5O2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
PubChem CID45245128
Molecular FormulaC20H25ClFN5O2
Molecular Weight421.90 g/mol
Exact Mass421.17
IUPAC Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESCN(CCc1cnn(C)c1)C(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H25ClFN5O2/c1-25(7-5-15-11-24-26(2)12-15)19(28)10-18-20(29)23-6-8-27(18)13-14-3-4-16(21)17(22)9-14/h3-4,9,11-12,18H,5-8,10,13H2,1-2H3,(H,23,29)
InChIKeyTWOAXGKYVDOFGP-UHFFFAOYSA-N
XLogP1.60
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide (CID 45245128) is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide is CN(CCc1cnn(C)c1)C(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is TWOAXGKYVDOFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O2/c1-25(7-5-15-11-24-26(2)12-15)19(28)10-18-20(29)23-6-8-27(18)13-14-3-4-16(21)17(22)9-14/h3-4,9,11-12,18H,5-8,10,13H2,1-2H3,(H,23,29).
What are the key properties of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 421.90 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 45245128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).