4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

C23H25ClF4N4O3 — CID 155128646

IUPAC4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESC[C@@H]1CN(CCc2ccc(F)cc2C(F)(F)F)C(=O)CN1c1cnn(C2CCCCO2)c(=O)c1Cl
InChIInChI=1S/C23H25ClF4N4O3/c1-14-12-30(8-7-15-5-6-16(25)10-17(15)23(26,27)28)19(33)13-31(14)18-11-29-32(22(34)21(18)24)20-4-2-3-9-35-20/h5-6,10-11,14,20H,2-4,7-9,12-13H2,1H3/t14-,20?/m1/s1
InChIKeyHEFXOLMAAHKHFA-QMRFKDRMSA-N
MW516.92 g/mol
LogP4.03
Rot. Bonds5

About 4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 155128646) has the molecular formula C23H25ClF4N4O3 and a molecular weight of 516.92 g/mol. Its IUPAC name is 4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID155128646
Molecular FormulaC23H25ClF4N4O3
Molecular Weight516.92 g/mol
Exact Mass516.16
IUPAC Name4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESC[C@@H]1CN(CCc2ccc(F)cc2C(F)(F)F)C(=O)CN1c1cnn(C2CCCCO2)c(=O)c1Cl
InChIInChI=1S/C23H25ClF4N4O3/c1-14-12-30(8-7-15-5-6-16(25)10-17(15)23(26,27)28)19(33)13-31(14)18-11-29-32(22(34)21(18)24)20-4-2-3-9-35-20/h5-6,10-11,14,20H,2-4,7-9,12-13H2,1H3/t14-,20?/m1/s1
InChIKeyHEFXOLMAAHKHFA-QMRFKDRMSA-N
XLogP4.03
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.92
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 155128646) is 4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is C[C@@H]1CN(CCc2ccc(F)cc2C(F)(F)F)C(=O)CN1c1cnn(C2CCCCO2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is HEFXOLMAAHKHFA-QMRFKDRMSA-N. The full InChI is InChI=1S/C23H25ClF4N4O3/c1-14-12-30(8-7-15-5-6-16(25)10-17(15)23(26,27)28)19(33)13-31(14)18-11-29-32(22(34)21(18)24)20-4-2-3-9-35-20/h5-6,10-11,14,20H,2-4,7-9,12-13H2,1H3/t14-,20?/m1/s1.
What are the key properties of 4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 516.92 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2R)-4-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxopiperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 155128646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).