N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide

C34H42FN3O4 — CID 3174411

IUPACN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C34H42FN3O4/c1-34(2,3)36-32(39)31(26-9-13-27(35)14-10-26)38(28-15-11-25(12-16-28)24-7-5-4-6-8-24)33(40)30-18-17-29(42-30)23-37-19-21-41-22-20-37/h9-18,24,31H,4-8,19-23H2,1-3H3,(H,36,39)
InChIKeySGLISPUDARHEOV-UHFFFAOYSA-N
MW575.73 g/mol
LogP6.60
Rot. Bonds8

About N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide (PubChem CID 3174411) has the molecular formula C34H42FN3O4 and a molecular weight of 575.73 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide
PubChem CID3174411
Molecular FormulaC34H42FN3O4
Molecular Weight575.73 g/mol
Exact Mass575.32
IUPAC NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C34H42FN3O4/c1-34(2,3)36-32(39)31(26-9-13-27(35)14-10-26)38(28-15-11-25(12-16-28)24-7-5-4-6-8-24)33(40)30-18-17-29(42-30)23-37-19-21-41-22-20-37/h9-18,24,31H,4-8,19-23H2,1-3H3,(H,36,39)
InChIKeySGLISPUDARHEOV-UHFFFAOYSA-N
XLogP6.60
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide (CID 3174411) is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide is CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The InChIKey is SGLISPUDARHEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O4/c1-34(2,3)36-32(39)31(26-9-13-27(35)14-10-26)38(28-15-11-25(12-16-28)24-7-5-4-6-8-24)33(40)30-18-17-29(42-30)23-37-19-21-41-22-20-37/h9-18,24,31H,4-8,19-23H2,1-3H3,(H,36,39).
What are the key properties of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 575.73 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 3174411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).