1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid

C24H21F3N4O5 — CID 126688376

IUPAC1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1(C(=O)O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N4O5/c25-24(26,27)15-4-1-3-14(11-15)19(32)29-21-28-17-12-16(30-9-2-10-36-22(30)35)5-6-18(17)31(21)13-23(7-8-23)20(33)34/h1,3-6,11-12H,2,7-10,13H2,(H,33,34)(H,28,29,32)
InChIKeyQRXVAXPFWZTDPT-UHFFFAOYSA-N
MW502.45 g/mol
LogP4.52
Rot. Bonds6

About 1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 126688376) has the molecular formula C24H21F3N4O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID126688376
Molecular FormulaC24H21F3N4O5
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1(C(=O)O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N4O5/c25-24(26,27)15-4-1-3-14(11-15)19(32)29-21-28-17-12-16(30-9-2-10-36-22(30)35)5-6-18(17)31(21)13-23(7-8-23)20(33)34/h1,3-6,11-12H,2,7-10,13H2,(H,33,34)(H,28,29,32)
InChIKeyQRXVAXPFWZTDPT-UHFFFAOYSA-N
XLogP4.52
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 126688376) is 1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1(C(=O)O)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is QRXVAXPFWZTDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5/c25-24(26,27)15-4-1-3-14(11-15)19(32)29-21-28-17-12-16(30-9-2-10-36-22(30)35)5-6-18(17)31(21)13-23(7-8-23)20(33)34/h1,3-6,11-12H,2,7-10,13H2,(H,33,34)(H,28,29,32).
What are the key properties of 1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 502.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 126688376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).