2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate

C40H39F3N6O5 — CID 139996051

IUPAC2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)C(Cc1ccc2ccccc2c1)Cn1cc(CCc2ccccc2)c(N2CCC(/N=C3\Nc4ccccc4[NH2+]3)CC2)nc1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C38H38N6O3.C2HF3O2/c45-36(46)31(23-27-15-16-28-10-4-5-11-29(28)22-27)25-44-24-30(17-14-26-8-2-1-3-9-26)35(42-38(44)47)43-20-18-32(19-21-43)39-37-40-33-12-6-7-13-34(33)41-37;3-2(4,5)1(6)7/h1-13,15-16,22,24,31-32H,14,17-21,23,25H2,(H,45,46)(H2,39,40,41);(H,6,7)
InChIKeyRWNDJAAAIWYJNB-UHFFFAOYSA-N
MW740.78 g/mol
LogP4.07
Rot. Bonds10

About 2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate

2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate (PubChem CID 139996051) has the molecular formula C40H39F3N6O5 and a molecular weight of 740.78 g/mol. Its IUPAC name is 2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate
PubChem CID139996051
Molecular FormulaC40H39F3N6O5
Molecular Weight740.78 g/mol
Exact Mass740.29
IUPAC Name2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)C(Cc1ccc2ccccc2c1)Cn1cc(CCc2ccccc2)c(N2CCC(/N=C3\Nc4ccccc4[NH2+]3)CC2)nc1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C38H38N6O3.C2HF3O2/c45-36(46)31(23-27-15-16-28-10-4-5-11-29(28)22-27)25-44-24-30(17-14-26-8-2-1-3-9-26)35(42-38(44)47)43-20-18-32(19-21-43)39-37-40-33-12-6-7-13-34(33)41-37;3-2(4,5)1(6)7/h1-13,15-16,22,24,31-32H,14,17-21,23,25H2,(H,45,46)(H2,39,40,41);(H,6,7)
InChIKeyRWNDJAAAIWYJNB-UHFFFAOYSA-N
XLogP4.07
TPSA156.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.78
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate (CID 139996051) is 2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate is O=C(O)C(Cc1ccc2ccccc2c1)Cn1cc(CCc2ccccc2)c(N2CCC(/N=C3\Nc4ccccc4[NH2+]3)CC2)nc1=O.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate?
The InChIKey is RWNDJAAAIWYJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O3.C2HF3O2/c45-36(46)31(23-27-15-16-28-10-4-5-11-29(28)22-27)25-44-24-30(17-14-26-8-2-1-3-9-26)35(42-38(44)47)43-20-18-32(19-21-43)39-37-40-33-12-6-7-13-34(33)41-37;3-2(4,5)1(6)7/h1-13,15-16,22,24,31-32H,14,17-21,23,25H2,(H,45,46)(H2,39,40,41);(H,6,7).
What are the key properties of 2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate?
2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate has a molecular weight of 740.78 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(1,3-dihydrobenzimidazol-1-ium-2-ylideneamino)piperidin-1-yl]-2-oxo-5-(2-phenylethyl)pyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 139996051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).