(3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H18F3N3O2 — CID 120953984

IUPAC(3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1c(CCN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C16H18F3N3O2/c1-21-13-5-3-2-4-12(13)20-14(21)6-7-22-8-10(15(23)24)11(9-22)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyRDUMUODGAUSSBD-GHMZBOCLSA-N
MW341.33 g/mol
LogP2.31
Rot. Bonds4

About (3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953984) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is (3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953984
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name(3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1c(CCN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C16H18F3N3O2/c1-21-13-5-3-2-4-12(13)20-14(21)6-7-22-8-10(15(23)24)11(9-22)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyRDUMUODGAUSSBD-GHMZBOCLSA-N
XLogP2.31
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-methylbenzimidazol-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 119908763
(3S,4S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951229
(3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 150040902
2-(1-methylbenzimidazol-2-yl)-1-(2-methylcyclopropyl)ethanone
CID 79754172
(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954142
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
3-(1-methylbenzimidazol-2-yl)propanoate
CID 7036074
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
(3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166253499
2-(1-methylbenzimidazol-2-yl)cyclopropane-1-carboxylic acid
CID 60792986
4-[2-(dimethylamino)-2-oxoethyl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]piperazine-1-carboxamide
CID 119064849

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953984) is (3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1c(CCN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc2ccccc21.
What is the InChIKey of (3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RDUMUODGAUSSBD-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-21-13-5-3-2-4-12(13)20-14(21)6-7-22-8-10(15(23)24)11(9-22)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 341.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).