N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide

C29H34FN3O4 — CID 3174408

IUPACN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESCc1cccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)c1
InChIInChI=1S/C29H34FN3O4/c1-20-6-5-7-23(18-20)33(26(27(34)31-29(2,3)4)21-8-10-22(30)11-9-21)28(35)25-13-12-24(37-25)19-32-14-16-36-17-15-32/h5-13,18,26H,14-17,19H2,1-4H3,(H,31,34)
InChIKeyNBJITUZKTYSCNS-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.86
Rot. Bonds7

About N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide (PubChem CID 3174408) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide
PubChem CID3174408
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESCc1cccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)c1
InChIInChI=1S/C29H34FN3O4/c1-20-6-5-7-23(18-20)33(26(27(34)31-29(2,3)4)21-8-10-22(30)11-9-21)28(35)25-13-12-24(37-25)19-32-14-16-36-17-15-32/h5-13,18,26H,14-17,19H2,1-4H3,(H,31,34)
InChIKeyNBJITUZKTYSCNS-UHFFFAOYSA-N
XLogP4.86
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.86
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-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide (CID 3174408) is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide is Cc1cccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)c1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The InChIKey is NBJITUZKTYSCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-20-6-5-7-23(18-20)33(26(27(34)31-29(2,3)4)21-8-10-22(30)11-9-21)28(35)25-13-12-24(37-25)19-32-14-16-36-17-15-32/h5-13,18,26H,14-17,19H2,1-4H3,(H,31,34).
What are the key properties of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 4.86, 7 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-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 3174408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).