4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid

C30H33F3N6O8 — CID 171927028

IUPAC4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cn(CC(CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(C(=O)Nc2ccccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N6O6.C2HF3O2/c1-19-16-34(17-22(15-24(35)36)30-28(39)40-18-20-7-3-2-4-8-20)27(38)32-25(19)33-13-10-21(11-14-33)26(37)31-23-9-5-6-12-29-23;3-2(4,5)1(6)7/h2-9,12,16,21-22H,10-11,13-15,17-18H2,1H3,(H,30,39)(H,35,36)(H,29,31,37);(H,6,7)
InChIKeyIUGLHBSENHTOCQ-UHFFFAOYSA-N
MW662.62 g/mol
LogP3.20
Rot. Bonds10

About 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid

4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171927028) has the molecular formula C30H33F3N6O8 and a molecular weight of 662.62 g/mol. Its IUPAC name is 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171927028
Molecular FormulaC30H33F3N6O8
Molecular Weight662.62 g/mol
Exact Mass662.23
IUPAC Name4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cn(CC(CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(C(=O)Nc2ccccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N6O6.C2HF3O2/c1-19-16-34(17-22(15-24(35)36)30-28(39)40-18-20-7-3-2-4-8-20)27(38)32-25(19)33-13-10-21(11-14-33)26(37)31-23-9-5-6-12-29-23;3-2(4,5)1(6)7/h2-9,12,16,21-22H,10-11,13-15,17-18H2,1H3,(H,30,39)(H,35,36)(H,29,31,37);(H,6,7)
InChIKeyIUGLHBSENHTOCQ-UHFFFAOYSA-N
XLogP3.20
TPSA193.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.62
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl N-[1-oxo-3-phenyl-1-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]propan-2-yl]carbamate
CID 55970167
benzyl N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]carbamate
CID 1131245
2-[[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]methyl]-3-phenylpropanoic acid
CID 139996049
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
5-amino-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 152765825
3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68897497
benzyl N-[1-(4-methylpiperidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 173218035
1-(6-pyrazol-1-ylpyridazin-3-yl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 52907567
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
(2S)-3-[4-[[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 171926054

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid (CID 171927028) is 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid is Cc1cn(CC(CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(C(=O)Nc2ccccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IUGLHBSENHTOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6.C2HF3O2/c1-19-16-34(17-22(15-24(35)36)30-28(39)40-18-20-7-3-2-4-8-20)27(38)32-25(19)33-13-10-21(11-14-33)26(37)31-23-9-5-6-12-29-23;3-2(4,5)1(6)7/h2-9,12,16,21-22H,10-11,13-15,17-18H2,1H3,(H,30,39)(H,35,36)(H,29,31,37);(H,6,7).
What are the key properties of 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid?
4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 662.62 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-oxo-4-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]pyrimidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).