2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid

C18H22F3N3O4 — CID 161226245

IUPAC2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(n2c(=O)[nH]c3ccc(OC(F)(F)F)cc32)CCN1C(=O)O
InChIInChI=1S/C18H22F3N3O4/c1-17(2,3)14-8-10(6-7-23(14)16(26)27)24-13-9-11(28-18(19,20)21)4-5-12(13)22-15(24)25/h4-5,9-10,14H,6-8H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyUYDWXDHEZZEEHP-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.96
Rot. Bonds2

About 2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 161226245) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
PubChem CID161226245
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Name2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(n2c(=O)[nH]c3ccc(OC(F)(F)F)cc32)CCN1C(=O)O
InChIInChI=1S/C18H22F3N3O4/c1-17(2,3)14-8-10(6-7-23(14)16(26)27)24-13-9-11(28-18(19,20)21)4-5-12(13)22-15(24)25/h4-5,9-10,14H,6-8H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyUYDWXDHEZZEEHP-UHFFFAOYSA-N
XLogP3.96
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile
CID 91226179
5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098716
2-ethyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 174610889
5-methoxy-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 22928792
2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid
CID 69159589
2-tert-butyl-4-(4-oxopiperidin-1-yl)piperidine-1-carboxylic acid
CID 166692470
5-(4-fluorophenoxy)-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
CID 142429531
5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
CID 69245981
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
CID 87158877
5-methoxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117207767
3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46546864

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid (CID 161226245) is 2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(n2c(=O)[nH]c3ccc(OC(F)(F)F)cc32)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is UYDWXDHEZZEEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c1-17(2,3)14-8-10(6-7-23(14)16(26)27)24-13-9-11(28-18(19,20)21)4-5-12(13)22-15(24)25/h4-5,9-10,14H,6-8H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 401.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 161226245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).