1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine

C30H33F3N6 — CID 11656699

IUPAC1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine
SMILESCCN(C1CCN(Cc2ccccc2)C1)C(c1cccc(C(F)(F)F)c1)c1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C30H33F3N6/c1-4-38(26-16-17-37(20-26)19-23-12-6-5-7-13-23)28(24-14-9-15-25(18-24)30(31,32)33)29-34-35-36-39(29)27-21(2)10-8-11-22(27)3/h5-15,18,26,28H,4,16-17,19-20H2,1-3H3
InChIKeyHKLCZAQNBCNUSK-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.98
Rot. Bonds8

About 1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine

1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine (PubChem CID 11656699) has the molecular formula C30H33F3N6 and a molecular weight of 534.63 g/mol. Its IUPAC name is 1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine
PubChem CID11656699
Molecular FormulaC30H33F3N6
Molecular Weight534.63 g/mol
Exact Mass534.27
IUPAC Name1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine
SMILESCCN(C1CCN(Cc2ccccc2)C1)C(c1cccc(C(F)(F)F)c1)c1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C30H33F3N6/c1-4-38(26-16-17-37(20-26)19-23-12-6-5-7-13-23)28(24-14-9-15-25(18-24)30(31,32)33)29-34-35-36-39(29)27-21(2)10-8-11-22(27)3/h5-15,18,26,28H,4,16-17,19-20H2,1-3H3
InChIKeyHKLCZAQNBCNUSK-UHFFFAOYSA-N
XLogP5.98
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68695281
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
N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride
CID 171668772
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917123
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917117
N-(1-benzylpyrrolidin-3-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 17479895
(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 95560258
N,1-dibenzyl-N-propan-2-ylpyrrolidin-3-amine
CID 163258237
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11606225
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 90710301
1-benzyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110535914

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine?
The IUPAC name of 1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine (CID 11656699) is 1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine is CCN(C1CCN(Cc2ccccc2)C1)C(c1cccc(C(F)(F)F)c1)c1nnnn1-c1c(C)cccc1C.
What is the InChIKey of 1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine?
The InChIKey is HKLCZAQNBCNUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6/c1-4-38(26-16-17-37(20-26)19-23-12-6-5-7-13-23)28(24-14-9-15-25(18-24)30(31,32)33)29-34-35-36-39(29)27-21(2)10-8-11-22(27)3/h5-15,18,26,28H,4,16-17,19-20H2,1-3H3.
What are the key properties of 1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine?
1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine has a molecular weight of 534.63 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine is sourced from PubChem (CID 11656699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).