N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide

C31H32FN3O3 — CID 156906921

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H32FN3O3/c1-21-14-16-33-20-26(21)28(29(36)34-17-15-22-7-5-8-24(32)19-22)35(30(37)27-9-6-18-38-27)25-12-10-23(11-13-25)31(2,3)4/h5-14,16,18-20,28H,15,17H2,1-4H3,(H,34,36)
InChIKeyURCIXQCRKXZZPV-UHFFFAOYSA-N
MW513.61 g/mol
LogP6.17
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 156906921) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide
PubChem CID156906921
Molecular FormulaC31H32FN3O3
Molecular Weight513.61 g/mol
Exact Mass513.24
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H32FN3O3/c1-21-14-16-33-20-26(21)28(29(36)34-17-15-22-7-5-8-24(32)19-22)35(30(37)27-9-6-18-38-27)25-12-10-23(11-13-25)31(2,3)4/h5-14,16,18-20,28H,15,17H2,1-4H3,(H,34,36)
InChIKeyURCIXQCRKXZZPV-UHFFFAOYSA-N
XLogP6.17
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide
CID 46897844
SPHINX scaffold, 3
CID 73672854
N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
CID 155289416
N-{6-[4-(tert-butyl)phenoxy]-3-pyridinyl}-2-furamide
CID 2814271
2-(2-Furoyl)-1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 4917368
N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 3196508
SPHINX scaffold, 2
CID 73672855
N-[2-(tert-butylamino)-2-oxo-1-pyrazin-2-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
CID 51003636
N-(1-(Furan-2-ylmethyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl)nicotinamide
CID 662725
N-(4-{[(2-pyridinylmethyl)amino]carbonyl}phenyl)-2-furamide
CID 839474
N-[1-(2-phenylethyl)piperidin-4-yl]-N-(pyridin-3-yl)furan-2-carboxamide
CID 9885961
5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-pyridin-4-ylphenyl]furan-2-carboxamide
CID 11692969

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide (CID 156906921) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide is Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide?
The InChIKey is URCIXQCRKXZZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-21-14-16-33-20-26(21)28(29(36)34-17-15-22-7-5-8-24(32)19-22)35(30(37)27-9-6-18-38-27)25-12-10-23(11-13-25)31(2,3)4/h5-14,16,18-20,28H,15,17H2,1-4H3,(H,34,36).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 513.61 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 156906921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).