1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine

C58H58F6N12O4 — CID 160595050

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/2C29H29F3N6O2/c2*1-19-5-3-6-20(2)26(19)38-28(33-34-35-38)27(22-7-4-8-23(16-22)29(30,31)32)37-13-11-36(12-14-37)17-21-9-10-24-25(15-21)40-18-39-24/h2*3-10,15-16,27H,11-14,17-18H2,1-2H3/t2*27-/m10/s1
InChIKeyRDNBRJONPPEICJ-KXHLAXDASA-N
MW1101.17 g/mol
LogP9.87
Rot. Bonds12

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 160595050) has the molecular formula C58H58F6N12O4 and a molecular weight of 1101.17 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID160595050
Molecular FormulaC58H58F6N12O4
Molecular Weight1101.17 g/mol
Exact Mass1100.46
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/2C29H29F3N6O2/c2*1-19-5-3-6-20(2)26(19)38-28(33-34-35-38)27(22-7-4-8-23(16-22)29(30,31)32)37-13-11-36(12-14-37)17-21-9-10-24-25(15-21)40-18-39-24/h2*3-10,15-16,27H,11-14,17-18H2,1-2H3/t2*27-/m10/s1
InChIKeyRDNBRJONPPEICJ-KXHLAXDASA-N
XLogP9.87
TPSA137.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.17
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine with MolForge

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Related Compounds

2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole
CID 158663353
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68695281
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209101
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668213
1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine
CID 11656699
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]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11606225
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine
CID 3229292
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145128
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3187344
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
CID 1443230

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine (CID 160595050) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine is Cc1cccc(C)c1-n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is RDNBRJONPPEICJ-KXHLAXDASA-N. The full InChI is InChI=1S/2C29H29F3N6O2/c2*1-19-5-3-6-20(2)26(19)38-28(33-34-35-38)27(22-7-4-8-23(16-22)29(30,31)32)37-13-11-36(12-14-37)17-21-9-10-24-25(15-21)40-18-39-24/h2*3-10,15-16,27H,11-14,17-18H2,1-2H3/t2*27-/m10/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 1101.17 g/mol, XLogP of 9.87, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 160595050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).