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5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

C15H18ClF3N4O2 — CID 156761030

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCl.O=c1[nH]nc(-c2ccc(C(F)(F)F)c(NC[C@H]3CCCNC3)c2)o1
InChIInChI=1S/C15H17F3N4O2.ClH/c16-15(17,18)11-4-3-10(13-21-22-14(23)24-13)6-12(11)20-8-9-2-1-5-19-7-9;/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,22,23);1H/t9-;/m0./s1
InChIKeyPELQZWSLQMFWND-FVGYRXGTSA-N
MW378.78 g/mol
LogP2.88
Rot. Bonds4

About 5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (PubChem CID 156761030) has the molecular formula C15H18ClF3N4O2 and a molecular weight of 378.78 g/mol. Its IUPAC name is 5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
PubChem CID156761030
Molecular FormulaC15H18ClF3N4O2
Molecular Weight378.78 g/mol
Exact Mass378.11
IUPAC Name5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCl.O=c1[nH]nc(-c2ccc(C(F)(F)F)c(NC[C@H]3CCCNC3)c2)o1
InChIInChI=1S/C15H17F3N4O2.ClH/c16-15(17,18)11-4-3-10(13-21-22-14(23)24-13)6-12(11)20-8-9-2-1-5-19-7-9;/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,22,23);1H/t9-;/m0./s1
InChIKeyPELQZWSLQMFWND-FVGYRXGTSA-N
XLogP2.88
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The IUPAC name of 5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (CID 156761030) is 5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.
What is the SMILES notation for 5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The canonical SMILES for 5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is Cl.O=c1[nH]nc(-c2ccc(C(F)(F)F)c(NC[C@H]3CCCNC3)c2)o1.
What is the InChIKey of 5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The InChIKey is PELQZWSLQMFWND-FVGYRXGTSA-N. The full InChI is InChI=1S/C15H17F3N4O2.ClH/c16-15(17,18)11-4-3-10(13-21-22-14(23)24-13)6-12(11)20-8-9-2-1-5-19-7-9;/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,22,23);1H/t9-;/m0./s1.
What are the key properties of 5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride has a molecular weight of 378.78 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is sourced from PubChem (CID 156761030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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