[4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride

C18H24Cl2F2N6O — CID 119887866

IUPAC[4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cn(C2CCNCC2)nn1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H22F2N6O.2ClH/c19-13-1-2-15(20)17(11-13)24-7-9-25(10-8-24)18(27)16-12-26(23-22-16)14-3-5-21-6-4-14;;/h1-2,11-12,14,21H,3-10H2;2*1H
InChIKeyGRQNRJWPOGFART-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.29
Rot. Bonds3

About [4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride

[4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride (PubChem CID 119887866) has the molecular formula C18H24Cl2F2N6O and a molecular weight of 449.33 g/mol. Its IUPAC name is [4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
PubChem CID119887866
Molecular FormulaC18H24Cl2F2N6O
Molecular Weight449.33 g/mol
Exact Mass448.14
IUPAC Name[4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cn(C2CCNCC2)nn1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H22F2N6O.2ClH/c19-13-1-2-15(20)17(11-13)24-7-9-25(10-8-24)18(27)16-12-26(23-22-16)14-3-5-21-6-4-14;;/h1-2,11-12,14,21H,3-10H2;2*1H
InChIKeyGRQNRJWPOGFART-UHFFFAOYSA-N
XLogP2.29
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-chlorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119843531
[4-(4-chlorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119843532
(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119899705
N-[(2,5-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709617
1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid
CID 79311734
(2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 105396445
(3-methoxyphenyl)-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119727463
N-(2,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673265
(4-phenylpiperidin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119703030
[2-(3,4-difluorophenyl)morpholin-4-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119769790
2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119875924
[4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 91642263

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The IUPAC name of [4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride (CID 119887866) is [4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride is Cl.Cl.O=C(c1cn(C2CCNCC2)nn1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of [4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The InChIKey is GRQNRJWPOGFART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N6O.2ClH/c19-13-1-2-15(20)17(11-13)24-7-9-25(10-8-24)18(27)16-12-26(23-22-16)14-3-5-21-6-4-14;;/h1-2,11-12,14,21H,3-10H2;2*1H.
What are the key properties of [4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
[4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride has a molecular weight of 449.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-difluorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119887866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).