4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C24H22F2N4O4 — CID 87578968

IUPAC4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1c(O/N=C(\c2ccccc2)c2ccc(F)c(F)c2)ncnc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C24H22F2N4O4/c1-15-22(33-18-9-11-30(12-10-18)24(31)32)27-14-28-23(15)34-29-21(16-5-3-2-4-6-16)17-7-8-19(25)20(26)13-17/h2-8,13-14,18H,9-12H2,1H3,(H,31,32)/b29-21+
InChIKeyBIBACNIAGVTPQY-XHLNEMQHSA-N
MW468.46 g/mol
LogP4.42
Rot. Bonds6

About 4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 87578968) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is 4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID87578968
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Name4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1c(O/N=C(\c2ccccc2)c2ccc(F)c(F)c2)ncnc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C24H22F2N4O4/c1-15-22(33-18-9-11-30(12-10-18)24(31)32)27-14-28-23(15)34-29-21(16-5-3-2-4-6-16)17-7-8-19(25)20(26)13-17/h2-8,13-14,18H,9-12H2,1H3,(H,31,32)/b29-21+
InChIKeyBIBACNIAGVTPQY-XHLNEMQHSA-N
XLogP4.42
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87578648
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175577
4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779485
4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779490
4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 66896012
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981
4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123232126
4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87195262
4-(5-methoxy-6-piperidin-4-yloxypyrimidin-4-yl)oxypiperidine-1-carboxylic acid
CID 135219408
4-[2-(benzhydrylideneamino)oxyethoxy]piperidine-1-carboxylic acid
CID 87579837
4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141105688
4-[6-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123193793

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 87578968) is 4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is Cc1c(O/N=C(\c2ccccc2)c2ccc(F)c(F)c2)ncnc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is BIBACNIAGVTPQY-XHLNEMQHSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-15-22(33-18-9-11-30(12-10-18)24(31)32)27-14-28-23(15)34-29-21(16-5-3-2-4-6-16)17-7-8-19(25)20(26)13-17/h2-8,13-14,18H,9-12H2,1H3,(H,31,32)/b29-21+.
What are the key properties of 4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 468.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87578968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).