N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide

C31H34FN3O4 — CID 142932013

IUPACN-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCCCCNc1ccc(-c2c(C(=O)NCC)noc2-c2cc(CCc3ccc(F)cc3)c(O)cc2O)cc1
InChIInChI=1S/C31H34FN3O4/c1-3-5-6-17-34-24-15-11-21(12-16-24)28-29(31(38)33-4-2)35-39-30(28)25-18-22(26(36)19-27(25)37)10-7-20-8-13-23(32)14-9-20/h8-9,11-16,18-19,34,36-37H,3-7,10,17H2,1-2H3,(H,33,38)
InChIKeyDMWWHDDPSQWSKT-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.70
Rot. Bonds12

About N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide

N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 142932013) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID142932013
Molecular FormulaC31H34FN3O4
Molecular Weight531.63 g/mol
Exact Mass531.25
IUPAC NameN-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCCCCNc1ccc(-c2c(C(=O)NCC)noc2-c2cc(CCc3ccc(F)cc3)c(O)cc2O)cc1
InChIInChI=1S/C31H34FN3O4/c1-3-5-6-17-34-24-15-11-21(12-16-24)28-29(31(38)33-4-2)35-39-30(28)25-18-22(26(36)19-27(25)37)10-7-20-8-13-23(32)14-9-20/h8-9,11-16,18-19,34,36-37H,3-7,10,17H2,1-2H3,(H,33,38)
InChIKeyDMWWHDDPSQWSKT-UHFFFAOYSA-N
XLogP6.70
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride
CID 159875545
N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide
CID 142932057
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 136624721
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CID 135469123
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide
CID 135858887
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CID 43737514
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CID 135749950
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
N-ethyl-4-(hexylamino)benzamide
CID 43728484
5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 70895951
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide (CID 142932013) is N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide is CCCCCNc1ccc(-c2c(C(=O)NCC)noc2-c2cc(CCc3ccc(F)cc3)c(O)cc2O)cc1.
What is the InChIKey of N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is DMWWHDDPSQWSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4/c1-3-5-6-17-34-24-15-11-21(12-16-24)28-29(31(38)33-4-2)35-39-30(28)25-18-22(26(36)19-27(25)37)10-7-20-8-13-23(32)14-9-20/h8-9,11-16,18-19,34,36-37H,3-7,10,17H2,1-2H3,(H,33,38).
What are the key properties of N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide?
N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 6.70, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 142932013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).