[(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate

C26H22F4N2O3 — CID 95351967

IUPAC[(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate
SMILESO=C(O[C@H](CN1CCN(C(=O)c2cccc(F)c2F)CC1)c1ccccc1)c1cccc(F)c1F
InChIInChI=1S/C26H22F4N2O3/c27-20-10-4-8-18(23(20)29)25(33)32-14-12-31(13-15-32)16-22(17-6-2-1-3-7-17)35-26(34)19-9-5-11-21(28)24(19)30/h1-11,22H,12-16H2/t22-/m1/s1
InChIKeyRZHNFDSSIKFUHA-JOCHJYFZSA-N
MW486.47 g/mol
LogP4.60
Rot. Bonds6

About [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate

[(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate (PubChem CID 95351967) has the molecular formula C26H22F4N2O3 and a molecular weight of 486.47 g/mol. Its IUPAC name is [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate.

Molecular Properties

Compound Name[(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate
PubChem CID95351967
Molecular FormulaC26H22F4N2O3
Molecular Weight486.47 g/mol
Exact Mass486.16
IUPAC Name[(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate
SMILESO=C(O[C@H](CN1CCN(C(=O)c2cccc(F)c2F)CC1)c1ccccc1)c1cccc(F)c1F
InChIInChI=1S/C26H22F4N2O3/c27-20-10-4-8-18(23(20)29)25(33)32-14-12-31(13-15-32)16-22(17-6-2-1-3-7-17)35-26(34)19-9-5-11-21(28)24(19)30/h1-11,22H,12-16H2/t22-/m1/s1
InChIKeyRZHNFDSSIKFUHA-JOCHJYFZSA-N
XLogP4.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate with MolForge

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Related Compounds

(2,3-difluorophenyl)-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95601930
2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 108533885
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905
(2,4-difluorophenyl)-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95604299
2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337429
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 107949001
[4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 111750499
1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 26343640
(2,3-difluorophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62662160

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate?
The IUPAC name of [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate (CID 95351967) is [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate.
What is the SMILES notation for [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate?
The canonical SMILES for [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate is O=C(O[C@H](CN1CCN(C(=O)c2cccc(F)c2F)CC1)c1ccccc1)c1cccc(F)c1F.
What is the InChIKey of [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate?
The InChIKey is RZHNFDSSIKFUHA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22F4N2O3/c27-20-10-4-8-18(23(20)29)25(33)32-14-12-31(13-15-32)16-22(17-6-2-1-3-7-17)35-26(34)19-9-5-11-21(28)24(19)30/h1-11,22H,12-16H2/t22-/m1/s1.
What are the key properties of [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate?
[(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate has a molecular weight of 486.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate is sourced from PubChem (CID 95351967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).