1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone

C25H28ClN5O2 — CID 66600834

IUPAC1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C25H28ClN5O2/c26-21-4-1-17(2-5-21)15-24(32)30-11-7-18(8-12-30)19-9-13-31(14-10-19)25(33)20-3-6-22-23(16-20)28-29-27-22/h1-6,16,18-19H,7-15H2,(H,27,28,29)
InChIKeyBGWXXHZDYIATCA-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.94
Rot. Bonds4

About 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone

1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone (PubChem CID 66600834) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone
PubChem CID66600834
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C25H28ClN5O2/c26-21-4-1-17(2-5-21)15-24(32)30-11-7-18(8-12-30)19-9-13-31(14-10-19)25(33)20-3-6-22-23(16-20)28-29-27-22/h1-6,16,18-19H,7-15H2,(H,27,28,29)
InChIKeyBGWXXHZDYIATCA-UHFFFAOYSA-N
XLogP3.94
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-1-[6-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 139458709
(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 118270496
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 123712314
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2-(4-chlorophenyl)-1-[4-(3,5-difluorobenzoyl)piperazin-1-yl]ethanone
CID 86996657
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 110365210
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
1-(2H-benzotriazole-5-carbonyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 99816380
(E)-1-[2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139458466

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone?
The IUPAC name of 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone (CID 66600834) is 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone is O=C(Cc1ccc(Cl)cc1)N1CCC(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.
What is the InChIKey of 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone?
The InChIKey is BGWXXHZDYIATCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c26-21-4-1-17(2-5-21)15-24(32)30-11-7-18(8-12-30)19-9-13-31(14-10-19)25(33)20-3-6-22-23(16-20)28-29-27-22/h1-6,16,18-19H,7-15H2,(H,27,28,29).
What are the key properties of 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone?
1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone has a molecular weight of 465.99 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone is sourced from PubChem (CID 66600834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).