N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C26H27F2N3O4S — CID 76696518

IUPACN-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCc1cc(Cc2cccc(F)c2)cs1)C(O)C(O)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H27F2N3O4S/c27-19-5-3-4-17(13-19)12-18-14-20(36-16-18)15-29-25(34)23(32)24(33)26(35)31-10-8-30(9-11-31)22-7-2-1-6-21(22)28/h1-7,13-14,16,23-24,32-33H,8-12,15H2,(H,29,34)
InChIKeyWWXLCSGEUQXWCW-UHFFFAOYSA-N
MW515.58 g/mol
LogP2.30
Rot. Bonds8

About N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide

N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 76696518) has the molecular formula C26H27F2N3O4S and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound NameN-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID76696518
Molecular FormulaC26H27F2N3O4S
Molecular Weight515.58 g/mol
Exact Mass515.17
IUPAC NameN-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCc1cc(Cc2cccc(F)c2)cs1)C(O)C(O)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H27F2N3O4S/c27-19-5-3-4-17(13-19)12-18-14-20(36-16-18)15-29-25(34)23(32)24(33)26(35)31-10-8-30(9-11-31)22-7-2-1-6-21(22)28/h1-7,13-14,16,23-24,32-33H,8-12,15H2,(H,29,34)
InChIKeyWWXLCSGEUQXWCW-UHFFFAOYSA-N
XLogP2.30
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
(2R,3R)-N-ethyl-2,3-dihydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxobutanamide
CID 143478474
(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[3-[2-(4-fluorophenyl)ethyl]-2,3-dihydrothiophen-5-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 70931101
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
(3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[2-[4-[(4Z)-3-methylnona-4,8-dienyl]thiophen-2-yl]ethyl]-4-oxobutanamide;ethane
CID 143479002
(4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122937
(2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 58751842
(5-ethylthiophen-3-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217714
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107023626
4-(2-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 27534631
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
4-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 26590726

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 76696518) is N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCc1cc(Cc2cccc(F)c2)cs1)C(O)C(O)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is WWXLCSGEUQXWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4S/c27-19-5-3-4-17(13-19)12-18-14-20(36-16-18)15-29-25(34)23(32)24(33)26(35)31-10-8-30(9-11-31)22-7-2-1-6-21(22)28/h1-7,13-14,16,23-24,32-33H,8-12,15H2,(H,29,34).
What are the key properties of N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 515.58 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 76696518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).