1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine

C23H28F3N7 — CID 3229211

IUPAC1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCC(C)(C)N1C(=NN=N1)C(C2=CN=CC=C2)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChIInChI=1S/C23H28F3N7/c1-4-22(2,3)33-21(28-29-30-33)20(17-7-6-10-27-16-17)32-13-11-31(12-14-32)19-9-5-8-18(15-19)23(24,25)26/h5-10,15-16,20H,4,11-14H2,1-3H3
InChIKeySFLJKYWGKSURHI-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.00
Rot. Bonds6

About 1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine

1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine (PubChem CID 3229211) has the molecular formula C23H28F3N7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine
PubChem CID3229211
Molecular FormulaC23H28F3N7
Molecular Weight459.50 g/mol
Exact Mass459.24
IUPAC Name1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCC(C)(C)N1C(=NN=N1)C(C2=CN=CC=C2)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChIInChI=1S/C23H28F3N7/c1-4-22(2,3)33-21(28-29-30-33)20(17-7-6-10-27-16-17)32-13-11-31(12-14-32)19-9-5-8-18(15-19)23(24,25)26/h5-10,15-16,20H,4,11-14H2,1-3H3
InChIKeySFLJKYWGKSURHI-UHFFFAOYSA-N
XLogP4.00
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity624

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(5-Chloro-2-methyl-phenyl)-4-[(1-cyclohexyl-1H-tetrazol-5-yl)-pyridin-3-yl-methyl]-piperazine
CID 647675
3-[1-(2,6-dimethylphenyl)-1H-1,2,3,4-tetraazol-5-yl]-4-(trifluoromethyl)pyridine
CID 2727089
4-[[1-(2-Phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]morpholine
CID 3229139
1-{3-Methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 5308225
1-[(1-Benzyl-1H-tetrazol-5-yl)-pyridin-3-yl-methyl]-4-cyclohexyl-piperazine
CID 652753
2-[4-[3-(Trifluoromethyl)phenyl]piperazino]-5-(3-methyl-1,2,4-thiadiazole-5-yl)pyridine
CID 9801397
2-{2-[3-fluoro-5-(pyridin-3-ylmethyl)phenyl]-2H-tetrazol-5-yl}pyridine
CID 9945473
2-[4-(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 10359487
2-[4-(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 11278622
3-(3-fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)phenyl)-4-methylpyridine
CID 11416297
2-[4-[5-Methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 11461755
2-[4-[5-Methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 11473073

Frequently Asked Questions

What is the IUPAC name of 1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine?
The IUPAC name of 1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine (CID 3229211) is 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine?
The canonical SMILES for 1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine is CCC(C)(C)N1C(=NN=N1)C(C2=CN=CC=C2)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F.
What is the InChIKey of 1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine?
The InChIKey is SFLJKYWGKSURHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7/c1-4-22(2,3)33-21(28-29-30-33)20(17-7-6-10-27-16-17)32-13-11-31(12-14-32)19-9-5-8-18(15-19)23(24,25)26/h5-10,15-16,20H,4,11-14H2,1-3H3.
What are the key properties of 1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine?
1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine has a molecular weight of 459.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine is sourced from PubChem (CID 3229211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).