4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide

C21H24FN7O — CID 134788891

IUPAC4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1C
InChIInChI=1S/C21H24FN7O/c1-14-5-7-18(12-16(14)3)29-20(24-25-26-29)27-8-10-28(11-9-27)21(30)23-17-6-4-15(2)19(22)13-17/h4-7,12-13H,8-11H2,1-3H3,(H,23,30)
InChIKeyKSLMSDIWYVDXES-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.08
Rot. Bonds3

About 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide

4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide (PubChem CID 134788891) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
PubChem CID134788891
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1C
InChIInChI=1S/C21H24FN7O/c1-14-5-7-18(12-16(14)3)29-20(24-25-26-29)27-8-10-28(11-9-27)21(30)23-17-6-4-15(2)19(22)13-17/h4-7,12-13H,8-11H2,1-3H3,(H,23,30)
InChIKeyKSLMSDIWYVDXES-UHFFFAOYSA-N
XLogP3.08
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 562730
1-{1-[3-(4-Fluorophenyl)-propyl]-piperidin-3-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 9981262
N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595245
1-(3-Fluoro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [2-fluoro-4-(imino-piperidin-1-yl-methyl)-phenyl]-amide
CID 21366447
1-{(S)-1-[2-(4-Fluoro-phenyl)-ethyl]-piperidin-3-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44390842
1-{(R)-1-[3-(4-Fluoro-phenyl)-propyl]-piperidin-3-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44390851
1-[1-(4-Fluoro-benzyl)-piperidin-4-ylmethyl]-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44390858
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(R)-1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-3-yl}-urea
CID 44390867
1-{(R)-1-[2-(4-Fluoro-phenyl)-ethyl]-piperidin-3-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44390891
1-{1-[2-(4-Fluoro-phenyl)-ethyl]-piperidin-4-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44390931
1-{1-[3-(4-Fluoro-phenyl)-propyl]-piperidin-4-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44390949
1-[[1-[2-(4-Fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 44390978

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide (CID 134788891) is 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is KSLMSDIWYVDXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-14-5-7-18(12-16(14)3)29-20(24-25-26-29)27-8-10-28(11-9-27)21(30)23-17-6-4-15(2)19(22)13-17/h4-7,12-13H,8-11H2,1-3H3,(H,23,30).
What are the key properties of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 134788891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).