(3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C25H35F3N4O5 — CID 67331909

IUPAC(3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCCn1c(=O)n(CCCCOC)c2cc(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)c(C(F)(F)F)cc21
InChIInChI=1S/C25H35F3N4O5/c1-5-30-21-14-19(25(26,27)28)18(13-20(21)31(23(30)34)11-6-7-12-37-4)22(33)32(16(2)3)17-9-8-10-29(15-17)24(35)36/h13-14,16-17H,5-12,15H2,1-4H3,(H,35,36)/t17-/m1/s1
InChIKeyUYYYDNVKRWVZBR-QGZVFWFLSA-N
MW528.57 g/mol
LogP4.26
Rot. Bonds9

About (3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67331909) has the molecular formula C25H35F3N4O5 and a molecular weight of 528.57 g/mol. Its IUPAC name is (3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67331909
Molecular FormulaC25H35F3N4O5
Molecular Weight528.57 g/mol
Exact Mass528.26
IUPAC Name(3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCCn1c(=O)n(CCCCOC)c2cc(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)c(C(F)(F)F)cc21
InChIInChI=1S/C25H35F3N4O5/c1-5-30-21-14-19(25(26,27)28)18(13-20(21)31(23(30)34)11-6-7-12-37-4)22(33)32(16(2)3)17-9-8-10-29(15-17)24(35)36/h13-14,16-17H,5-12,15H2,1-4H3,(H,35,36)/t17-/m1/s1
InChIKeyUYYYDNVKRWVZBR-QGZVFWFLSA-N
XLogP4.26
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67331909) is (3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is CCn1c(=O)n(CCCCOC)c2cc(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)c(C(F)(F)F)cc21.
What is the InChIKey of (3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is UYYYDNVKRWVZBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H35F3N4O5/c1-5-30-21-14-19(25(26,27)28)18(13-20(21)31(23(30)34)11-6-7-12-37-4)22(33)32(16(2)3)17-9-8-10-29(15-17)24(35)36/h13-14,16-17H,5-12,15H2,1-4H3,(H,35,36)/t17-/m1/s1.
What are the key properties of (3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 528.57 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67331909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).