1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C30H31F3N6 — CID 11606225

IUPAC1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C30H31F3N6/c1-22-8-6-9-23(2)27(22)39-29(34-35-36-39)28(25-13-15-26(16-14-25)30(31,32)33)38-20-18-37(19-21-38)17-7-12-24-10-4-3-5-11-24/h3-16,28H,17-21H2,1-2H3/b12-7+
InChIKeyKRIVBGVVPAPKAB-KPKJPENVSA-N
MW532.61 g/mol
LogP5.72
Rot. Bonds7

About 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 11606225) has the molecular formula C30H31F3N6 and a molecular weight of 532.61 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID11606225
Molecular FormulaC30H31F3N6
Molecular Weight532.61 g/mol
Exact Mass532.26
IUPAC Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C30H31F3N6/c1-22-8-6-9-23(2)27(22)39-29(34-35-36-39)28(25-13-15-26(16-14-25)30(31,32)33)38-20-18-37(19-21-38)17-7-12-24-10-4-3-5-11-24/h3-16,28H,17-21H2,1-2H3/b12-7+
InChIKeyKRIVBGVVPAPKAB-KPKJPENVSA-N
XLogP5.72
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 90710301
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68695281
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91551545
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690019
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-4-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11641270
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690266
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68693822
1-[(3,4-difluorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11691827
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91229978
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68692949
1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91353882
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11719753

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 11606225) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is KRIVBGVVPAPKAB-KPKJPENVSA-N. The full InChI is InChI=1S/C30H31F3N6/c1-22-8-6-9-23(2)27(22)39-29(34-35-36-39)28(25-13-15-26(16-14-25)30(31,32)33)38-20-18-37(19-21-38)17-7-12-24-10-4-3-5-11-24/h3-16,28H,17-21H2,1-2H3/b12-7+.
What are the key properties of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 532.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 11606225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).