(3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid

C21H27F3N4O4 — CID 70872445

IUPAC(3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)CN(C(=O)c1nc2ccccc2n1CC(F)(F)F)[C@H]1C[C@@H](CO)CN(C(=O)O)C1
InChIInChI=1S/C21H27F3N4O4/c1-13(2)8-27(15-7-14(11-29)9-26(10-15)20(31)32)19(30)18-25-16-5-3-4-6-17(16)28(18)12-21(22,23)24/h3-6,13-15,29H,7-12H2,1-2H3,(H,31,32)/t14-,15+/m1/s1
InChIKeyWHHUDBQNXHSFGU-CABCVRRESA-N
MW456.47 g/mol
LogP3.06
Rot. Bonds6

About (3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid

(3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 70872445) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is (3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID70872445
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Name(3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)CN(C(=O)c1nc2ccccc2n1CC(F)(F)F)[C@H]1C[C@@H](CO)CN(C(=O)O)C1
InChIInChI=1S/C21H27F3N4O4/c1-13(2)8-27(15-7-14(11-29)9-26(10-15)20(31)32)19(30)18-25-16-5-3-4-6-17(16)28(18)12-21(22,23)24/h3-6,13-15,29H,7-12H2,1-2H3,(H,31,32)/t14-,15+/m1/s1
InChIKeyWHHUDBQNXHSFGU-CABCVRRESA-N
XLogP3.06
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 70872445) is (3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid is CC(C)CN(C(=O)c1nc2ccccc2n1CC(F)(F)F)[C@H]1C[C@@H](CO)CN(C(=O)O)C1.
What is the InChIKey of (3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is WHHUDBQNXHSFGU-CABCVRRESA-N. The full InChI is InChI=1S/C21H27F3N4O4/c1-13(2)8-27(15-7-14(11-29)9-26(10-15)20(31)32)19(30)18-25-16-5-3-4-6-17(16)28(18)12-21(22,23)24/h3-6,13-15,29H,7-12H2,1-2H3,(H,31,32)/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid?
(3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 456.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 70872445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).