1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride

C21H28ClFN4O2 — CID 119623857

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
SMILESCl.O=C(CCCc1nc(-c2ccc(F)cc2)no1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C21H27FN4O2.ClH/c22-17-8-6-16(7-9-17)21-24-19(28-25-21)2-1-3-20(27)26-12-10-18(11-13-26)23-14-15-4-5-15;/h6-9,15,18,23H,1-5,10-14H2;1H
InChIKeyRKHIXVVMENRXKC-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.61
Rot. Bonds8

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride (PubChem CID 119623857) has the molecular formula C21H28ClFN4O2 and a molecular weight of 422.93 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
PubChem CID119623857
Molecular FormulaC21H28ClFN4O2
Molecular Weight422.93 g/mol
Exact Mass422.19
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
SMILESCl.O=C(CCCc1nc(-c2ccc(F)cc2)no1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C21H27FN4O2.ClH/c22-17-8-6-16(7-9-17)21-24-19(28-25-21)2-1-3-20(27)26-12-10-18(11-13-26)23-14-15-4-5-15;/h6-9,15,18,23H,1-5,10-14H2;1H
InChIKeyRKHIXVVMENRXKC-UHFFFAOYSA-N
XLogP3.61
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119623858
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119545179
1-(4-aminopiperidin-1-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119375212
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 39581934
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one;hydrochloride
CID 119622767
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39580767
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9225773
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119539652
N,N-diethyl-2-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]acetamide
CID 55685644
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperidine-4-carboxamide
CID 46429860

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride (CID 119623857) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride is Cl.O=C(CCCc1nc(-c2ccc(F)cc2)no1)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride?
The InChIKey is RKHIXVVMENRXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2.ClH/c22-17-8-6-16(7-9-17)21-24-19(28-25-21)2-1-3-20(27)26-12-10-18(11-13-26)23-14-15-4-5-15;/h6-9,15,18,23H,1-5,10-14H2;1H.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride has a molecular weight of 422.93 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119623857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).