5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole

C16H20F3N5 — CID 125139359

IUPAC5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
SMILESCc1ccc([C@@H]2C[C@H](C)N(Cc3nnnn3CC(F)(F)F)C2)cc1
InChIInChI=1S/C16H20F3N5/c1-11-3-5-13(6-4-11)14-7-12(2)23(8-14)9-15-20-21-22-24(15)10-16(17,18)19/h3-6,12,14H,7-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyMMDJTMFCJVEGAI-GXTWGEPZSA-N
MW339.37 g/mol
LogP2.92
Rot. Bonds4

About 5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole

5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole (PubChem CID 125139359) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole.

Molecular Properties

Compound Name5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
PubChem CID125139359
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
SMILESCc1ccc([C@@H]2C[C@H](C)N(Cc3nnnn3CC(F)(F)F)C2)cc1
InChIInChI=1S/C16H20F3N5/c1-11-3-5-13(6-4-11)14-7-12(2)23(8-14)9-15-20-21-22-24(15)10-16(17,18)19/h3-6,12,14H,7-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyMMDJTMFCJVEGAI-GXTWGEPZSA-N
XLogP2.92
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol
CID 129351040
1-[2-[(2S,4R)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 125139196
1-[2-[(2R,4R)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 125139197
2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 155949528
1-methyl-5-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)piperidin-3-amine
CID 83992089
[1-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylamino]phenyl]triazol-4-yl]methanol
CID 154754611
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 45172808
4-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-propan-2-ylpyrimidine
CID 166382778
5-ethyl-3-[[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95773456
5-ethyl-3-[[(2S,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95773457
3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane
CID 126708097
6-methyl-4-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 126814255

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The IUPAC name of 5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole (CID 125139359) is 5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole.
What is the SMILES notation for 5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The canonical SMILES for 5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole is Cc1ccc([C@@H]2C[C@H](C)N(Cc3nnnn3CC(F)(F)F)C2)cc1.
What is the InChIKey of 5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The InChIKey is MMDJTMFCJVEGAI-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H20F3N5/c1-11-3-5-13(6-4-11)14-7-12(2)23(8-14)9-15-20-21-22-24(15)10-16(17,18)19/h3-6,12,14H,7-10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of 5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole has a molecular weight of 339.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole is sourced from PubChem (CID 125139359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).