N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide

C23H29FN6O3 — CID 55750500

IUPACN'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide
SMILESCC1CN(c2ccc(NC(=O)C(=O)NC3CCN(c4ncccn4)CC3)cc2F)CC(C)O1
InChIInChI=1S/C23H29FN6O3/c1-15-13-30(14-16(2)33-15)20-5-4-18(12-19(20)24)28-22(32)21(31)27-17-6-10-29(11-7-17)23-25-8-3-9-26-23/h3-5,8-9,12,15-17H,6-7,10-11,13-14H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyHFTCBTCQABOZRQ-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.95
Rot. Bonds4

About N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide

N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide (PubChem CID 55750500) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide.

Molecular Properties

Compound NameN'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide
PubChem CID55750500
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC NameN'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide
SMILESCC1CN(c2ccc(NC(=O)C(=O)NC3CCN(c4ncccn4)CC3)cc2F)CC(C)O1
InChIInChI=1S/C23H29FN6O3/c1-15-13-30(14-16(2)33-15)20-5-4-18(12-19(20)24)28-22(32)21(31)27-17-6-10-29(11-7-17)23-25-8-3-9-26-23/h3-5,8-9,12,15-17H,6-7,10-11,13-14H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyHFTCBTCQABOZRQ-UHFFFAOYSA-N
XLogP1.95
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide?
The IUPAC name of N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide (CID 55750500) is N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide.
What is the SMILES notation for N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide?
The canonical SMILES for N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide is CC1CN(c2ccc(NC(=O)C(=O)NC3CCN(c4ncccn4)CC3)cc2F)CC(C)O1.
What is the InChIKey of N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide?
The InChIKey is HFTCBTCQABOZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-15-13-30(14-16(2)33-15)20-5-4-18(12-19(20)24)28-22(32)21(31)27-17-6-10-29(11-7-17)23-25-8-3-9-26-23/h3-5,8-9,12,15-17H,6-7,10-11,13-14H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide?
N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide has a molecular weight of 456.52 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)oxamide is sourced from PubChem (CID 55750500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).