(3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one

C23H25ClN8O — CID 97266554

IUPAC(3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one
SMILESCn1c(N2CCN(C(=O)C[C@@H](Cn3cnnn3)c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIInChI=1S/C23H25ClN8O/c1-29-21-5-3-2-4-20(21)26-23(29)31-12-10-30(11-13-31)22(33)14-18(15-32-16-25-27-28-32)17-6-8-19(24)9-7-17/h2-9,16,18H,10-15H2,1H3/t18-/m0/s1
InChIKeyCNYWPBKEJABUDM-SFHVURJKSA-N
MW464.96 g/mol
LogP2.74
Rot. Bonds6

About (3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one

(3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one (PubChem CID 97266554) has the molecular formula C23H25ClN8O and a molecular weight of 464.96 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one
PubChem CID97266554
Molecular FormulaC23H25ClN8O
Molecular Weight464.96 g/mol
Exact Mass464.18
IUPAC Name(3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one
SMILESCn1c(N2CCN(C(=O)C[C@@H](Cn3cnnn3)c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIInChI=1S/C23H25ClN8O/c1-29-21-5-3-2-4-20(21)26-23(29)31-12-10-30(11-13-31)22(33)14-18(15-32-16-25-27-28-32)17-6-8-19(24)9-7-17/h2-9,16,18H,10-15H2,1H3/t18-/m0/s1
InChIKeyCNYWPBKEJABUDM-SFHVURJKSA-N
XLogP2.74
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one
CID 71703546
(3S)-N-benzyl-3-(4-chlorophenyl)-N-methyl-4-(tetrazol-1-yl)butanamide
CID 97264597
N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanamide
CID 71709425
(1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982825
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 40673779
(3R)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)-4-pyrrol-1-ylbutan-1-one
CID 124878800
ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 92879184
3-(4-chlorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(tetrazol-1-yl)butanamide
CID 71704289
(3R)-3-phenyl-4-(tetrazol-1-yl)butanoate
CID 6926315
2-(3,4-diethoxyphenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 46375629
N-benzyl-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 651770
2-(4-cyclopropylphenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 155161689

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one (CID 97266554) is (3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one is Cn1c(N2CCN(C(=O)C[C@@H](Cn3cnnn3)c3ccc(Cl)cc3)CC2)nc2ccccc21.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
The InChIKey is CNYWPBKEJABUDM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25ClN8O/c1-29-21-5-3-2-4-20(21)26-23(29)31-12-10-30(11-13-31)22(33)14-18(15-32-16-25-27-28-32)17-6-8-19(24)9-7-17/h2-9,16,18H,10-15H2,1H3/t18-/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
(3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one has a molecular weight of 464.96 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one is sourced from PubChem (CID 97266554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).