(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

C27H31ClFN3O4S — CID 70931101

IUPAC(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
SMILESO=C(NCC1=CC(CCc2ccc(F)cc2)CS1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H31ClFN3O4S/c28-22-3-1-2-4-23(22)31-11-13-32(14-12-31)27(36)25(34)24(33)26(35)30-16-21-15-19(17-37-21)6-5-18-7-9-20(29)10-8-18/h1-4,7-10,15,19,24-25,33-34H,5-6,11-14,16-17H2,(H,30,35)/t19?,24-,25-/m1/s1
InChIKeyMKXCGSVDTMZPFP-UCAJRPBESA-N
MW548.08 g/mol
LogP2.85
Rot. Bonds9

About (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

(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 (PubChem CID 70931101) has the molecular formula C27H31ClFN3O4S and a molecular weight of 548.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70931101
Molecular FormulaC27H31ClFN3O4S
Molecular Weight548.08 g/mol
Exact Mass547.17
IUPAC Name(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
SMILESO=C(NCC1=CC(CCc2ccc(F)cc2)CS1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H31ClFN3O4S/c28-22-3-1-2-4-23(22)31-11-13-32(14-12-31)27(36)25(34)24(33)26(35)30-16-21-15-19(17-37-21)6-5-18-7-9-20(29)10-8-18/h1-4,7-10,15,19,24-25,33-34H,5-6,11-14,16-17H2,(H,30,35)/t19?,24-,25-/m1/s1
InChIKeyMKXCGSVDTMZPFP-UCAJRPBESA-N
XLogP2.85
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.08
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

N-[[4-[(3-fluorophenyl)methyl]thiophen-2-yl]methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 76696518
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42858798
4-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107696
(2R,3R)-N-ethyl-2,3-dihydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxobutanamide
CID 143478474
(2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal
CID 89012877
(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
4-(2-ethylphenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107645
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8528325
4-(2,6-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109230
N-[2-(4-fluorophenyl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113109204
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCC1=CC(CCc2ccc(F)cc2)CS1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (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?
The InChIKey is MKXCGSVDTMZPFP-UCAJRPBESA-N. The full InChI is InChI=1S/C27H31ClFN3O4S/c28-22-3-1-2-4-23(22)31-11-13-32(14-12-31)27(36)25(34)24(33)26(35)30-16-21-15-19(17-37-21)6-5-18-7-9-20(29)10-8-18/h1-4,7-10,15,19,24-25,33-34H,5-6,11-14,16-17H2,(H,30,35)/t19?,24-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.08 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70931101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).