1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide

C23H27FN6O3 — CID 655410

IUPAC1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
SMILESCOc1cccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)c1OC
InChIInChI=1S/C23H27FN6O3/c1-32-19-5-3-4-18(21(19)33-2)20(29-12-10-16(11-13-29)22(25)31)23-26-27-28-30(23)14-15-6-8-17(24)9-7-15/h3-9,16,20H,10-14H2,1-2H3,(H2,25,31)
InChIKeyBTUMOWRNTWHJOB-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.16
Rot. Bonds8

About 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide

1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 655410) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
PubChem CID655410
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
SMILESCOc1cccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)c1OC
InChIInChI=1S/C23H27FN6O3/c1-32-19-5-3-4-18(21(19)33-2)20(29-12-10-16(11-13-29)22(25)31)23-26-27-28-30(23)14-15-6-8-17(24)9-7-15/h3-9,16,20H,10-14H2,1-2H3,(H2,25,31)
InChIKeyBTUMOWRNTWHJOB-UHFFFAOYSA-N
XLogP2.16
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,4-dimethoxy-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 645765
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 654515
1-Benzyl-4-[(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209195
1-(1-{1-[(4-Methoxyphenyl)methyl]-1,2,3,4-tetrazol-5-YL}-3-methylbutyl)piperidine-4-carboxamide
CID 3209951
1-{1-[1-(2H-1,3-Benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-YL]butyl}piperidine-4-carboxamide
CID 3210158
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-Cyclopentyl-4-[(3,4-dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 6603005
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-methyl-piperazine
CID 6603054
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-ethyl-piperazine
CID 6603100
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-piperidine-4-carboxylic acid amide
CID 6603116

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide (CID 655410) is 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide is COc1cccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide?
The InChIKey is BTUMOWRNTWHJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-32-19-5-3-4-18(21(19)33-2)20(29-12-10-16(11-13-29)22(25)31)23-26-27-28-30(23)14-15-6-8-17(24)9-7-15/h3-9,16,20H,10-14H2,1-2H3,(H2,25,31).
What are the key properties of 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide?
1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 655410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).