[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate

C25H30F3N3O7 — CID 22405474

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCC(C)(CO)CO)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C25H30F3N3O7/c1-15(2)20(21(35)25(26,27)28)30-19(34)11-31-18(16-7-5-4-6-8-16)10-9-17(22(31)36)29-23(37)38-14-24(3,12-32)13-33/h4-10,15,20,32-33H,11-14H2,1-3H3,(H,29,37)(H,30,34)
InChIKeyWKRGRCVDDRARCE-UHFFFAOYSA-N
MW541.52 g/mol
LogP2.33
Rot. Bonds11

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate (PubChem CID 22405474) has the molecular formula C25H30F3N3O7 and a molecular weight of 541.52 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
PubChem CID22405474
Molecular FormulaC25H30F3N3O7
Molecular Weight541.52 g/mol
Exact Mass541.20
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCC(C)(CO)CO)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C25H30F3N3O7/c1-15(2)20(21(35)25(26,27)28)30-19(34)11-31-18(16-7-5-4-6-8-16)10-9-17(22(31)36)29-23(37)38-14-24(3,12-32)13-33/h4-10,15,20,32-33H,11-14H2,1-3H3,(H,29,37)(H,30,34)
InChIKeyWKRGRCVDDRARCE-UHFFFAOYSA-N
XLogP2.33
TPSA146.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate (CID 22405474) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCC(C)(CO)CO)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate?
The InChIKey is WKRGRCVDDRARCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O7/c1-15(2)20(21(35)25(26,27)28)30-19(34)11-31-18(16-7-5-4-6-8-16)10-9-17(22(31)36)29-23(37)38-14-24(3,12-32)13-33/h4-10,15,20,32-33H,11-14H2,1-3H3,(H,29,37)(H,30,34).
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate has a molecular weight of 541.52 g/mol, XLogP of 2.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate is sourced from PubChem (CID 22405474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).