2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C20H26F3N5O5 — CID 123780052

IUPAC2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)OC(=O)N1CCC(ONC2=CCN(c3ncc(C(=O)O)c(C(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C20H26F3N5O5/c1-12(2)32-19(31)28-9-5-14(6-10-28)33-26-13-3-7-27(8-4-13)18-24-11-15(17(29)30)16(25-18)20(21,22)23/h3,11-12,14,26H,4-10H2,1-2H3,(H,29,30)
InChIKeyXFVJIDLUIGJGGY-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.82
Rot. Bonds6

About 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 123780052) has the molecular formula C20H26F3N5O5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID123780052
Molecular FormulaC20H26F3N5O5
Molecular Weight473.45 g/mol
Exact Mass473.19
IUPAC Name2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)OC(=O)N1CCC(ONC2=CCN(c3ncc(C(=O)O)c(C(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C20H26F3N5O5/c1-12(2)32-19(31)28-9-5-14(6-10-28)33-26-13-3-7-27(8-4-13)18-24-11-15(17(29)30)16(25-18)20(21,22)23/h3,11-12,14,26H,4-10H2,1-2H3,(H,29,30)
InChIKeyXFVJIDLUIGJGGY-UHFFFAOYSA-N
XLogP2.82
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 123592955
propan-2-yl 4-[[1-[2,5-difluoro-4-(1,3-oxazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 123736234
tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 91420278
propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
CID 25254703
propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
CID 68731916
propan-2-yl 4-[6-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 162551273
(E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
CID 114490365
propan-2-yl 4-(4-chloro-5-methoxypyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 91129742
propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate
CID 154077034
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196
2-(4,4-dimethylcyclohexyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 65390070
propan-2-yl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 67387021

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 123780052) is 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CC(C)OC(=O)N1CCC(ONC2=CCN(c3ncc(C(=O)O)c(C(F)(F)F)n3)CC2)CC1.
What is the InChIKey of 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is XFVJIDLUIGJGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O5/c1-12(2)32-19(31)28-9-5-14(6-10-28)33-26-13-3-7-27(8-4-13)18-24-11-15(17(29)30)16(25-18)20(21,22)23/h3,11-12,14,26H,4-10H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 473.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 123780052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).