(3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H16F3N5O3 — CID 122090683

IUPAC(3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2cn(Cc3ccccc3)nn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F3N5O3/c17-16(18,19)12-8-23(7-11(12)14(25)26)15(27)20-13-9-24(22-21-13)6-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,20,27)(H,25,26)/t11-,12-/m1/s1
InChIKeyXOGCSNJIYAAEQM-VXGBXAGGSA-N
MW383.33 g/mol
LogP2.05
Rot. Bonds4

About (3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122090683) has the molecular formula C16H16F3N5O3 and a molecular weight of 383.33 g/mol. Its IUPAC name is (3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122090683
Molecular FormulaC16H16F3N5O3
Molecular Weight383.33 g/mol
Exact Mass383.12
IUPAC Name(3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2cn(Cc3ccccc3)nn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F3N5O3/c17-16(18,19)12-8-23(7-11(12)14(25)26)15(27)20-13-9-24(22-21-13)6-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,20,27)(H,25,26)/t11-,12-/m1/s1
InChIKeyXOGCSNJIYAAEQM-VXGBXAGGSA-N
XLogP2.05
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122090683) is (3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2cn(Cc3ccccc3)nn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XOGCSNJIYAAEQM-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H16F3N5O3/c17-16(18,19)12-8-23(7-11(12)14(25)26)15(27)20-13-9-24(22-21-13)6-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,20,27)(H,25,26)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 383.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122090683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).