5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

C15H18Cl2F2N4O2 — CID 166745787

IUPAC5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCC(Nc1c(F)c(-c2n[nH]c(=O)o2)cc(F)c1Cl)C1CCNCC1.Cl
InChIInChI=1S/C15H17ClF2N4O2.ClH/c1-7(8-2-4-19-5-3-8)20-13-11(16)10(17)6-9(12(13)18)14-21-22-15(23)24-14;/h6-8,19-20H,2-5H2,1H3,(H,22,23);1H
InChIKeySNLDYJVZGOVHBO-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.18
Rot. Bonds4

About 5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (PubChem CID 166745787) has the molecular formula C15H18Cl2F2N4O2 and a molecular weight of 395.24 g/mol. Its IUPAC name is 5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
PubChem CID166745787
Molecular FormulaC15H18Cl2F2N4O2
Molecular Weight395.24 g/mol
Exact Mass394.08
IUPAC Name5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCC(Nc1c(F)c(-c2n[nH]c(=O)o2)cc(F)c1Cl)C1CCNCC1.Cl
InChIInChI=1S/C15H17ClF2N4O2.ClH/c1-7(8-2-4-19-5-3-8)20-13-11(16)10(17)6-9(12(13)18)14-21-22-15(23)24-14;/h6-8,19-20H,2-5H2,1H3,(H,22,23);1H
InChIKeySNLDYJVZGOVHBO-UHFFFAOYSA-N
XLogP3.18
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 156761012
5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 156761345
5-[4-chloro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 166745971
5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 166745804
5-[3-fluoro-5-(1-piperidin-4-ylethylamino)-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745486
5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745635
4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride
CID 166746142
5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761019
4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile
CID 166745805
5-[3-[[(1S)-1-(4-aminocyclohexyl)ethyl]amino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761135
5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745931
5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745502

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The IUPAC name of 5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (CID 166745787) is 5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.
What is the SMILES notation for 5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The canonical SMILES for 5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is CC(Nc1c(F)c(-c2n[nH]c(=O)o2)cc(F)c1Cl)C1CCNCC1.Cl.
What is the InChIKey of 5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The InChIKey is SNLDYJVZGOVHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N4O2.ClH/c1-7(8-2-4-19-5-3-8)20-13-11(16)10(17)6-9(12(13)18)14-21-22-15(23)24-14;/h6-8,19-20H,2-5H2,1H3,(H,22,23);1H.
What are the key properties of 5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride has a molecular weight of 395.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2,5-difluoro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is sourced from PubChem (CID 166745787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).