5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

C16H17ClF6N4O2 — CID 166745490

IUPAC5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCl.O=c1[nH]nc(-c2ccc(C(F)(F)F)c(NC(C(F)F)C3(F)CCNCC3)c2)o1
InChIInChI=1S/C16H16F6N4O2.ClH/c17-12(18)11(15(19)3-5-23-6-4-15)24-10-7-8(13-25-26-14(27)28-13)1-2-9(10)16(20,21)22;/h1-2,7,11-12,23-24H,3-6H2,(H,26,27);1H
InChIKeyWDXLVACTRGNGNV-UHFFFAOYSA-N
MW446.78 g/mol
LogP3.61
Rot. Bonds5

About 5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (PubChem CID 166745490) has the molecular formula C16H17ClF6N4O2 and a molecular weight of 446.78 g/mol. Its IUPAC name is 5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
PubChem CID166745490
Molecular FormulaC16H17ClF6N4O2
Molecular Weight446.78 g/mol
Exact Mass446.09
IUPAC Name5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
SMILESCl.O=c1[nH]nc(-c2ccc(C(F)(F)F)c(NC(C(F)F)C3(F)CCNCC3)c2)o1
InChIInChI=1S/C16H16F6N4O2.ClH/c17-12(18)11(15(19)3-5-23-6-4-15)24-10-7-8(13-25-26-14(27)28-13)1-2-9(10)16(20,21)22;/h1-2,7,11-12,23-24H,3-6H2,(H,26,27);1H
InChIKeyWDXLVACTRGNGNV-UHFFFAOYSA-N
XLogP3.61
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.78
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(trifluoromethyl)-3-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745483
5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745475
5-[3-[[(3S)-piperidin-3-yl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 156761030
5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761045
5-[3-[4-(aminomethyl)anilino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 156761131
5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 156761345
5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761221
5-[4-chloro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 166745971
5-[3-fluoro-5-(1-piperidin-4-ylethylamino)-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745486
4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride
CID 166746142
5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166746089
5-[3-[2-(4-aminocyclohexyl)ethyl]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 156761125

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The IUPAC name of 5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (CID 166745490) is 5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.
What is the SMILES notation for 5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The canonical SMILES for 5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-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(F)F)C3(F)CCNCC3)c2)o1.
What is the InChIKey of 5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
The InChIKey is WDXLVACTRGNGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N4O2.ClH/c17-12(18)11(15(19)3-5-23-6-4-15)24-10-7-8(13-25-26-14(27)28-13)1-2-9(10)16(20,21)22;/h1-2,7,11-12,23-24H,3-6H2,(H,26,27);1H.
What are the key properties of 5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?
5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride has a molecular weight of 446.78 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2,2-difluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is sourced from PubChem (CID 166745490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).