1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-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)n1nnnc1C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
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
MW459.52 g/mol
LogP4.14
Rot. Bonds6

About 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 3229211) has the molecular formula C23H28F3N7 and a molecular weight of 459.52 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-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID3229211
Molecular FormulaC23H28F3N7
Molecular Weight459.52 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)n1nnnc1C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
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
XLogP4.14
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437297
4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437299
1-[(R)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine
CID 1444486
1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3229215
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1431296
3-[(R)-(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]pyridine
CID 1492586
1-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3209292
1-ethyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 1444406
1-(3-methoxyphenyl)-4-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine
CID 3209061
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 98113356
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium
CID 7436580

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-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-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is CCC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-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-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 459.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-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).