4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

C21H21Cl2N7O3 — CID 55970735

IUPAC4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2N7O3/c1-13-3-4-14(9-16(13)22)25-21(32)29-7-5-28(6-8-29)20(31)15-10-17(23)18(11-19(15)33-2)30-12-24-26-27-30/h3-4,9-12H,5-8H2,1-2H3,(H,25,32)
InChIKeyBBBRXPWZONRSQF-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.28
Rot. Bonds4

About 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (PubChem CID 55970735) has the molecular formula C21H21Cl2N7O3 and a molecular weight of 490.35 g/mol. Its IUPAC name is 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
PubChem CID55970735
Molecular FormulaC21H21Cl2N7O3
Molecular Weight490.35 g/mol
Exact Mass489.11
IUPAC Name4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2N7O3/c1-13-3-4-14(9-16(13)22)25-21(32)29-7-5-28(6-8-29)20(31)15-10-17(23)18(11-19(15)33-2)30-12-24-26-27-30/h3-4,9-12H,5-8H2,1-2H3,(H,25,32)
InChIKeyBBBRXPWZONRSQF-UHFFFAOYSA-N
XLogP3.28
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 55774799
[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone
CID 56512126
5-chloro-N-(4-chlorophenyl)-2-methoxy-4-(tetrazol-1-yl)benzamide
CID 87000459
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55791493
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 131960710
5-chloro-N-[3-(methanesulfonamido)-4-methoxyphenyl]-2-methoxy-4-(tetrazol-1-yl)benzamide
CID 55827929
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone
CID 120809267
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396075
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 87000792
5-chloro-2-methoxy-N-[3-(phenylcarbamoylamino)phenyl]-4-(tetrazol-1-yl)benzamide
CID 55776312
4-(cyclopropanecarbonyl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]piperazine-1-carboxamide
CID 55697259
N-[4-methyl-3-(tetrazol-1-yl)phenyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86988626

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (CID 55970735) is 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is BBBRXPWZONRSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O3/c1-13-3-4-14(9-16(13)22)25-21(32)29-7-5-28(6-8-29)20(31)15-10-17(23)18(11-19(15)33-2)30-12-24-26-27-30/h3-4,9-12H,5-8H2,1-2H3,(H,25,32).
What are the key properties of 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 490.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 55970735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).