(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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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).