N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

C28H31ClFNO6 — CID 163841194

IUPACN-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC23CCC(CC(=O)[C@@H]4C[C@H](O)c5cc(Cl)ccc5O4)(CC2)[C@@H](O)C3)cc1F
InChIInChI=1S/C28H31ClFNO6/c1-16-2-4-18(11-20(16)30)36-15-26(35)31-28-8-6-27(7-9-28,25(34)14-28)13-22(33)24-12-21(32)19-10-17(29)3-5-23(19)37-24/h2-5,10-11,21,24-25,32,34H,6-9,12-15H2,1H3,(H,31,35)/t21-,24-,25-,27?,28?/m0/s1
InChIKeyOYFCIFZEOVPDBH-VITWBCHDSA-N
MW532.01 g/mol
LogP4.19
Rot. Bonds7

About N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (PubChem CID 163841194) has the molecular formula C28H31ClFNO6 and a molecular weight of 532.01 g/mol. Its IUPAC name is N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
PubChem CID163841194
Molecular FormulaC28H31ClFNO6
Molecular Weight532.01 g/mol
Exact Mass531.18
IUPAC NameN-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC23CCC(CC(=O)[C@@H]4C[C@H](O)c5cc(Cl)ccc5O4)(CC2)[C@@H](O)C3)cc1F
InChIInChI=1S/C28H31ClFNO6/c1-16-2-4-18(11-20(16)30)36-15-26(35)31-28-8-6-27(7-9-28,25(34)14-28)13-22(33)24-12-21(32)19-10-17(29)3-5-23(19)37-24/h2-5,10-11,21,24-25,32,34H,6-9,12-15H2,1H3,(H,31,35)/t21-,24-,25-,27?,28?/m0/s1
InChIKeyOYFCIFZEOVPDBH-VITWBCHDSA-N
XLogP4.19
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.01
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 163611546
(2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256995
N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 163480039
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256918
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(2R,4R)-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163418805
N-[3-[2-[6-chloro-4-[(3,3-difluorocyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide;(2R,4R)-6,7-difluoro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;methyl 2-[(2S)-6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate
CID 163928846
N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide
CID 163498601
(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 163863070
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163877508
(2S,4S)-6-chloro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169637
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide
CID 142586579

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
The IUPAC name of N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (CID 163841194) is N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.
What is the SMILES notation for N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
The canonical SMILES for N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC23CCC(CC(=O)[C@@H]4C[C@H](O)c5cc(Cl)ccc5O4)(CC2)[C@@H](O)C3)cc1F.
What is the InChIKey of N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
The InChIKey is OYFCIFZEOVPDBH-VITWBCHDSA-N. The full InChI is InChI=1S/C28H31ClFNO6/c1-16-2-4-18(11-20(16)30)36-15-26(35)31-28-8-6-27(7-9-28,25(34)14-28)13-22(33)24-12-21(32)19-10-17(29)3-5-23(19)37-24/h2-5,10-11,21,24-25,32,34H,6-9,12-15H2,1H3,(H,31,35)/t21-,24-,25-,27?,28?/m0/s1.
What are the key properties of N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide has a molecular weight of 532.01 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is sourced from PubChem (CID 163841194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).