N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide

C27H25FN2O6 — CID 157151961

IUPACN-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)C[C@@H]3CNC[C@H]3NC(=O)c3ccc(O)cc3)cc2)c1F
InChIInChI=1S/C27H25FN2O6/c1-36-23-11-10-21(32)24(25(23)28)26(34)16-4-2-15(3-5-16)22(33)12-18-13-29-14-20(18)30-27(35)17-6-8-19(31)9-7-17/h2-11,18,20,29,31-32H,12-14H2,1H3,(H,30,35)/t18-,20-/m1/s1
InChIKeyALIZVAYZKMDZAX-UYAOXDASSA-N
MW492.50 g/mol
LogP3.07
Rot. Bonds8

About N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide

N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide (PubChem CID 157151961) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide
PubChem CID157151961
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC NameN-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)C[C@@H]3CNC[C@H]3NC(=O)c3ccc(O)cc3)cc2)c1F
InChIInChI=1S/C27H25FN2O6/c1-36-23-11-10-21(32)24(25(23)28)26(34)16-4-2-15(3-5-16)22(33)12-18-13-29-14-20(18)30-27(35)17-6-8-19(31)9-7-17/h2-11,18,20,29,31-32H,12-14H2,1H3,(H,30,35)/t18-,20-/m1/s1
InChIKeyALIZVAYZKMDZAX-UYAOXDASSA-N
XLogP3.07
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 54563041
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide
CID 157206764
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 24860573
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 142582856
[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 139664741
[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride
CID 139664748
tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid
CID 160933360
4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide
CID 141427147
(4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide
CID 173213521
N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
CID 122483505
N-[(3R,4R)-4-[[4-(2-fluoro-3-(111C)methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
CID 137321957
methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
CID 57050302

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide?
The IUPAC name of N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide (CID 157151961) is N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide.
What is the SMILES notation for N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide?
The canonical SMILES for N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide is COc1ccc(O)c(C(=O)c2ccc(C(=O)C[C@@H]3CNC[C@H]3NC(=O)c3ccc(O)cc3)cc2)c1F.
What is the InChIKey of N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide?
The InChIKey is ALIZVAYZKMDZAX-UYAOXDASSA-N. The full InChI is InChI=1S/C27H25FN2O6/c1-36-23-11-10-21(32)24(25(23)28)26(34)16-4-2-15(3-5-16)22(33)12-18-13-29-14-20(18)30-27(35)17-6-8-19(31)9-7-17/h2-11,18,20,29,31-32H,12-14H2,1H3,(H,30,35)/t18-,20-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide?
N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide has a molecular weight of 492.50 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide is sourced from PubChem (CID 157151961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).