2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate

C22H23ClF5N3O2 — CID 170428523

IUPAC2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1CN(Cc2ccccc2)CCN1c1ncc(C(F)(F)F)c(C(F)F)c1Cl
InChIInChI=1S/C22H23ClF5N3O2/c1-14(32)33-10-7-16-13-30(12-15-5-3-2-4-6-15)8-9-31(16)21-19(23)18(20(24)25)17(11-29-21)22(26,27)28/h2-6,11,16,20H,7-10,12-13H2,1H3/t16-/m0/s1
InChIKeyXOGPDEPYKIZBHM-INIZCTEOSA-N
MW491.89 g/mol
LogP5.34
Rot. Bonds7

About 2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate

2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate (PubChem CID 170428523) has the molecular formula C22H23ClF5N3O2 and a molecular weight of 491.89 g/mol. Its IUPAC name is 2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate
PubChem CID170428523
Molecular FormulaC22H23ClF5N3O2
Molecular Weight491.89 g/mol
Exact Mass491.14
IUPAC Name2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1CN(Cc2ccccc2)CCN1c1ncc(C(F)(F)F)c(C(F)F)c1Cl
InChIInChI=1S/C22H23ClF5N3O2/c1-14(32)33-10-7-16-13-30(12-15-5-3-2-4-6-15)8-9-31(16)21-19(23)18(20(24)25)17(11-29-21)22(26,27)28/h2-6,11,16,20H,7-10,12-13H2,1H3/t16-/m0/s1
InChIKeyXOGPDEPYKIZBHM-INIZCTEOSA-N
XLogP5.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate?
The IUPAC name of 2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate (CID 170428523) is 2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate.
What is the SMILES notation for 2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate?
The canonical SMILES for 2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate is CC(=O)OCC[C@H]1CN(Cc2ccccc2)CCN1c1ncc(C(F)(F)F)c(C(F)F)c1Cl.
What is the InChIKey of 2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate?
The InChIKey is XOGPDEPYKIZBHM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClF5N3O2/c1-14(32)33-10-7-16-13-30(12-15-5-3-2-4-6-15)8-9-31(16)21-19(23)18(20(24)25)17(11-29-21)22(26,27)28/h2-6,11,16,20H,7-10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate?
2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate has a molecular weight of 491.89 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-benzyl-1-[3-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]ethyl acetate is sourced from PubChem (CID 170428523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).