2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid

C37H39F3N6O6 — CID 171930336

IUPAC2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(Cc1ccc2ccccc2c1)Cn1cc(C2CCOCC2)c(N2CCC(Nc3nc4ccccc4[nH]3)CC2)nc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C35H38N6O4.C2HF3O2/c42-33(43)27(20-23-9-10-24-5-1-2-6-26(24)19-23)21-41-22-29(25-13-17-45-18-14-25)32(39-35(41)44)40-15-11-28(12-16-40)36-34-37-30-7-3-4-8-31(30)38-34;3-2(4,5)1(6)7/h1-10,19,22,25,27-28H,11-18,20-21H2,(H,42,43)(H2,36,37,38);(H,6,7)
InChIKeyJSGSIKNTSNTWAV-UHFFFAOYSA-N
MW720.75 g/mol
LogP5.82
Rot. Bonds9

About 2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid

2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171930336) has the molecular formula C37H39F3N6O6 and a molecular weight of 720.75 g/mol. Its IUPAC name is 2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171930336
Molecular FormulaC37H39F3N6O6
Molecular Weight720.75 g/mol
Exact Mass720.29
IUPAC Name2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(Cc1ccc2ccccc2c1)Cn1cc(C2CCOCC2)c(N2CCC(Nc3nc4ccccc4[nH]3)CC2)nc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C35H38N6O4.C2HF3O2/c42-33(43)27(20-23-9-10-24-5-1-2-6-26(24)19-23)21-41-22-29(25-13-17-45-18-14-25)32(39-35(41)44)40-15-11-28(12-16-40)36-34-37-30-7-3-4-8-31(30)38-34;3-2(4,5)1(6)7/h1-10,19,22,25,27-28H,11-18,20-21H2,(H,42,43)(H2,36,37,38);(H,6,7)
InChIKeyJSGSIKNTSNTWAV-UHFFFAOYSA-N
XLogP5.82
TPSA162.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.75
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid (CID 171930336) is 2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(Cc1ccc2ccccc2c1)Cn1cc(C2CCOCC2)c(N2CCC(Nc3nc4ccccc4[nH]3)CC2)nc1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JSGSIKNTSNTWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O4.C2HF3O2/c42-33(43)27(20-23-9-10-24-5-1-2-6-26(24)19-23)21-41-22-29(25-13-17-45-18-14-25)32(39-35(41)44)40-15-11-28(12-16-40)36-34-37-30-7-3-4-8-31(30)38-34;3-2(4,5)1(6)7/h1-10,19,22,25,27-28H,11-18,20-21H2,(H,42,43)(H2,36,37,38);(H,6,7).
What are the key properties of 2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 720.75 g/mol, XLogP of 5.82, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-5-(oxan-4-yl)-2-oxopyrimidin-1-yl]methyl]-3-naphthalen-2-ylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).