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

C29H28FN3O4 — CID 135469123

IUPACN-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(-c3ccccc3F)c(O)cc2O)c1-c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C29H28FN3O4/c1-2-31-29(36)27-26(19-11-9-18(10-12-19)17-33-13-5-6-14-33)28(37-32-27)22-15-21(24(34)16-25(22)35)20-7-3-4-8-23(20)30/h3-4,7-12,15-16,34-35H,2,5-6,13-14,17H2,1H3,(H,31,36)
InChIKeyKOEWQOUBZIGXIF-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.57
Rot. Bonds7

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

N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 135469123) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID135469123
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC NameN-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(-c3ccccc3F)c(O)cc2O)c1-c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C29H28FN3O4/c1-2-31-29(36)27-26(19-11-9-18(10-12-19)17-33-13-5-6-14-33)28(37-32-27)22-15-21(24(34)16-25(22)35)20-7-3-4-8-23(20)30/h3-4,7-12,15-16,34-35H,2,5-6,13-14,17H2,1H3,(H,31,36)
InChIKeyKOEWQOUBZIGXIF-UHFFFAOYSA-N
XLogP5.57
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749946
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 136624721
5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 135823107
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-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 175314254
2,3-dihydroxybutanedioic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135910288
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749939
4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 135539099
4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride
CID 137003860
N-ethyl-5-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 24773624
diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride
CID 159875545
5-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-formylphenyl)-1,2-oxazole-3-carboxamide;5-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 157463878

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 135469123) is N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(-c3ccccc3F)c(O)cc2O)c1-c1ccc(CN2CCCC2)cc1.
What is the InChIKey of N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is KOEWQOUBZIGXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-2-31-29(36)27-26(19-11-9-18(10-12-19)17-33-13-5-6-14-33)28(37-32-27)22-15-21(24(34)16-25(22)35)20-7-3-4-8-23(20)30/h3-4,7-12,15-16,34-35H,2,5-6,13-14,17H2,1H3,(H,31,36).
What are the key properties of N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135469123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).