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N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide

C24H29F3N2O4 — CID 158417410

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
SMILESCN(C(=O)c1cc(=O)[nH]o1)C(C(=O)Cc1ccc(C(C)(C)C)c(F)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C24H29F3N2O4/c1-23(2,3)16-6-5-14(11-17(16)25)12-18(30)21(15-7-9-24(26,27)10-8-15)29(4)22(32)19-13-20(31)28-33-19/h5-6,11,13,15,21H,7-10,12H2,1-4H3,(H,28,31)
InChIKeyHABLICOOSLCQCX-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.48
Rot. Bonds6

About N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide

N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (PubChem CID 158417410) has the molecular formula C24H29F3N2O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
PubChem CID158417410
Molecular FormulaC24H29F3N2O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC NameN-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
SMILESCN(C(=O)c1cc(=O)[nH]o1)C(C(=O)Cc1ccc(C(C)(C)C)c(F)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C24H29F3N2O4/c1-23(2,3)16-6-5-14(11-17(16)25)12-18(30)21(15-7-9-24(26,27)10-8-15)29(4)22(32)19-13-20(31)28-33-19/h5-6,11,13,15,21H,7-10,12H2,1-4H3,(H,28,31)
InChIKeyHABLICOOSLCQCX-UHFFFAOYSA-N
XLogP4.48
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (CID 158417410) is N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is CN(C(=O)c1cc(=O)[nH]o1)C(C(=O)Cc1ccc(C(C)(C)C)c(F)c1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The InChIKey is HABLICOOSLCQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O4/c1-23(2,3)16-6-5-14(11-17(16)25)12-18(30)21(15-7-9-24(26,27)10-8-15)29(4)22(32)19-13-20(31)28-33-19/h5-6,11,13,15,21H,7-10,12H2,1-4H3,(H,28,31).
What are the key properties of N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 158417410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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