1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole

C26H25Cl2N5O — CID 3109947

IUPAC1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
SMILESCOc1c(Cl)cc(Cl)cc1C(c1nnnn1C(c1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C26H25Cl2N5O/c1-34-25-21(16-20(27)17-22(25)28)24(32-14-8-9-15-32)26-29-30-31-33(26)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16-17,23-24H,8-9,14-15H2,1H3
InChIKeyLTDXGOCTQYKMAS-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.81
Rot. Bonds7

About 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole

1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole (PubChem CID 3109947) has the molecular formula C26H25Cl2N5O and a molecular weight of 494.43 g/mol. Its IUPAC name is 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole.

Molecular Properties

Compound Name1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
PubChem CID3109947
Molecular FormulaC26H25Cl2N5O
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
SMILESCOc1c(Cl)cc(Cl)cc1C(c1nnnn1C(c1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C26H25Cl2N5O/c1-34-25-21(16-20(27)17-22(25)28)24(32-14-8-9-15-32)26-29-30-31-33(26)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16-17,23-24H,8-9,14-15H2,1H3
InChIKeyLTDXGOCTQYKMAS-UHFFFAOYSA-N
XLogP5.81
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole?
The IUPAC name of 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole (CID 3109947) is 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole.
What is the SMILES notation for 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole?
The canonical SMILES for 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole is COc1c(Cl)cc(Cl)cc1C(c1nnnn1C(c1ccccc1)c1ccccc1)N1CCCC1.
What is the InChIKey of 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole?
The InChIKey is LTDXGOCTQYKMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O/c1-34-25-21(16-20(27)17-22(25)28)24(32-14-8-9-15-32)26-29-30-31-33(26)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16-17,23-24H,8-9,14-15H2,1H3.
What are the key properties of 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole?
1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole has a molecular weight of 494.43 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-5-[(3,5-dichloro-2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole is sourced from PubChem (CID 3109947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).