1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide

C23H26ClN7O2 — CID 55984019

IUPAC1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCC(C(=O)Nc1cccc(CN2CCCC2C(N)=O)c1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H26ClN7O2/c1-2-19(31-28-22(27-29-31)16-8-10-17(24)11-9-16)23(33)26-18-6-3-5-15(13-18)14-30-12-4-7-20(30)21(25)32/h3,5-6,8-11,13,19-20H,2,4,7,12,14H2,1H3,(H2,25,32)(H,26,33)
InChIKeyPPUGWUSHNRBQOK-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.03
Rot. Bonds8

About 1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 55984019) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID55984019
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCC(C(=O)Nc1cccc(CN2CCCC2C(N)=O)c1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H26ClN7O2/c1-2-19(31-28-22(27-29-31)16-8-10-17(24)11-9-16)23(33)26-18-6-3-5-15(13-18)14-30-12-4-7-20(30)21(25)32/h3,5-6,8-11,13,19-20H,2,4,7,12,14H2,1H3,(H2,25,32)(H,26,33)
InChIKeyPPUGWUSHNRBQOK-UHFFFAOYSA-N
XLogP3.03
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 55984019) is 1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide is CCC(C(=O)Nc1cccc(CN2CCCC2C(N)=O)c1)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PPUGWUSHNRBQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-2-19(31-28-22(27-29-31)16-8-10-17(24)11-9-16)23(33)26-18-6-3-5-15(13-18)14-30-12-4-7-20(30)21(25)32/h3,5-6,8-11,13,19-20H,2,4,7,12,14H2,1H3,(H2,25,32)(H,26,33).
What are the key properties of 1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 467.96 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55984019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).