1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C22H26F3N7 — CID 3229215

IUPAC1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H26F3N7/c1-21(2,3)32-20(27-28-29-32)19(18-9-4-5-10-26-18)31-13-11-30(12-14-31)17-8-6-7-16(15-17)22(23,24)25/h4-10,15,19H,11-14H2,1-3H3
InChIKeyCLEFHPXTRJNSAJ-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.75
Rot. Bonds4

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

1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 3229215) has the molecular formula C22H26F3N7 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID3229215
Molecular FormulaC22H26F3N7
Molecular Weight445.49 g/mol
Exact Mass445.22
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H26F3N7/c1-21(2,3)32-20(27-28-29-32)19(18-9-4-5-10-26-18)31-13-11-30(12-14-31)17-8-6-7-16(15-17)22(23,24)25/h4-10,15,19H,11-14H2,1-3H3
InChIKeyCLEFHPXTRJNSAJ-UHFFFAOYSA-N
XLogP3.75
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(S)-(1-cyclopentyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1437129
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1431296
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3229211
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]pyridine
CID 3229114
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 1444196
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120
1-[(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 3842641
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3-methoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1499515
1-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3193439

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 3229215) is 1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is CC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is CLEFHPXTRJNSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7/c1-21(2,3)32-20(27-28-29-32)19(18-9-4-5-10-26-18)31-13-11-30(12-14-31)17-8-6-7-16(15-17)22(23,24)25/h4-10,15,19H,11-14H2,1-3H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 445.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 3229215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).