N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide

C28H33FN2O5S — CID 143154820

IUPACN-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide
SMILESCCCN(Cc1ccc(F)cc1)C(=O)C(O)C(O)C(=O)NCCc1cc(Cc2cccc(OC)c2)cs1
InChIInChI=1S/C28H33FN2O5S/c1-3-13-31(17-19-7-9-22(29)10-8-19)28(35)26(33)25(32)27(34)30-12-11-24-16-21(18-37-24)14-20-5-4-6-23(15-20)36-2/h4-10,15-16,18,25-26,32-33H,3,11-14,17H2,1-2H3,(H,30,34)
InChIKeyLQKQNURARDYPFI-UHFFFAOYSA-N
MW528.65 g/mol
LogP3.31
Rot. Bonds13

About N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide

N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide (PubChem CID 143154820) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide
PubChem CID143154820
Molecular FormulaC28H33FN2O5S
Molecular Weight528.65 g/mol
Exact Mass528.21
IUPAC NameN-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide
SMILESCCCN(Cc1ccc(F)cc1)C(=O)C(O)C(O)C(=O)NCCc1cc(Cc2cccc(OC)c2)cs1
InChIInChI=1S/C28H33FN2O5S/c1-3-13-31(17-19-7-9-22(29)10-8-19)28(35)26(33)25(32)27(34)30-12-11-24-16-21(18-37-24)14-20-5-4-6-23(15-20)36-2/h4-10,15-16,18,25-26,32-33H,3,11-14,17H2,1-2H3,(H,30,34)
InChIKeyLQKQNURARDYPFI-UHFFFAOYSA-N
XLogP3.31
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide
CID 161471657
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4599559
2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
CID 39357859
1-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108867745
N'-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108946382
(2R)-2-(4-fluorophenoxy)-N-[3-(3-methoxyphenyl)propyl]propanamide
CID 95172603
2-N-[2-(3-methoxyphenyl)ethyl]-6-N,6-N-dipropylpyridine-2,6-dicarboxamide
CID 109098644
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201155
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 4153612
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42664361
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132669586
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 4586587

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide (CID 143154820) is N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide is CCCN(Cc1ccc(F)cc1)C(=O)C(O)C(O)C(=O)NCCc1cc(Cc2cccc(OC)c2)cs1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide?
The InChIKey is LQKQNURARDYPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-3-13-31(17-19-7-9-22(29)10-8-19)28(35)26(33)25(32)27(34)30-12-11-24-16-21(18-37-24)14-20-5-4-6-23(15-20)36-2/h4-10,15-16,18,25-26,32-33H,3,11-14,17H2,1-2H3,(H,30,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide?
N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide has a molecular weight of 528.65 g/mol, XLogP of 3.31, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide is sourced from PubChem (CID 143154820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).