2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole

C25H29Cl2FN6O — CID 11856830

IUPAC2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole
SMILESCC[C@H]1CN(c2ncc(-c3nnco3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H29Cl2FN6O/c1-2-20-15-33(24-22(27)11-18(13-29-24)25-31-30-16-35-25)9-10-34(20)21-5-7-32(8-6-21)14-17-3-4-19(26)12-23(17)28/h3-4,11-13,16,20-21H,2,5-10,14-15H2,1H3/t20-/m0/s1
InChIKeyIRFWKBVXRGRZHN-FQEVSTJZSA-N
MW519.45 g/mol
LogP5.14
Rot. Bonds6

About 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole

2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole (PubChem CID 11856830) has the molecular formula C25H29Cl2FN6O and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole
PubChem CID11856830
Molecular FormulaC25H29Cl2FN6O
Molecular Weight519.45 g/mol
Exact Mass518.18
IUPAC Name2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole
SMILESCC[C@H]1CN(c2ncc(-c3nnco3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H29Cl2FN6O/c1-2-20-15-33(24-22(27)11-18(13-29-24)25-31-30-16-35-25)9-10-34(20)21-5-7-32(8-6-21)14-17-3-4-19(26)12-23(17)28/h3-4,11-13,16,20-21H,2,5-10,14-15H2,1H3/t20-/m0/s1
InChIKeyIRFWKBVXRGRZHN-FQEVSTJZSA-N
XLogP5.14
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole (CID 11856830) is 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole is CC[C@H]1CN(c2ncc(-c3nnco3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is IRFWKBVXRGRZHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29Cl2FN6O/c1-2-20-15-33(24-22(27)11-18(13-29-24)25-31-30-16-35-25)9-10-34(20)21-5-7-32(8-6-21)14-17-3-4-19(26)12-23(17)28/h3-4,11-13,16,20-21H,2,5-10,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole?
2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 519.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 11856830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).