1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one

C27H31F3N6O2 — CID 66600974

IUPAC1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N6O2/c1-18(19-2-5-21(6-3-19)27(28,29)30)16-25(37)35-14-12-34(13-15-35)22-8-10-36(11-9-22)26(38)20-4-7-23-24(17-20)32-33-31-23/h2-7,17-18,22H,8-16H2,1H3,(H,31,32,33)
InChIKeyZMQRNORUTXOEOA-UHFFFAOYSA-N
MW528.58 g/mol
LogP3.92
Rot. Bonds5

About 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one

1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 66600974) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID66600974
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N6O2/c1-18(19-2-5-21(6-3-19)27(28,29)30)16-25(37)35-14-12-34(13-15-35)22-8-10-36(11-9-22)26(38)20-4-7-23-24(17-20)32-33-31-23/h2-7,17-18,22H,8-16H2,1H3,(H,31,32,33)
InChIKeyZMQRNORUTXOEOA-UHFFFAOYSA-N
XLogP3.92
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 37092246
[2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 66600840
[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl] 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 87068474
(3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 66600943
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 119623905
1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
(2-methylindazol-3-yl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 66600945
2H-benzotriazol-5-yl-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methanone
CID 56910480
1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 56503062
(4-cyclopentylpiperazin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55584059
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 57442744

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one (CID 66600974) is 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one is CC(CC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is ZMQRNORUTXOEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-18(19-2-5-21(6-3-19)27(28,29)30)16-25(37)35-14-12-34(13-15-35)22-8-10-36(11-9-22)26(38)20-4-7-23-24(17-20)32-33-31-23/h2-7,17-18,22H,8-16H2,1H3,(H,31,32,33).
What are the key properties of 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 528.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 66600974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).