(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

C23H24ClFN2O5 — CID 174169637

IUPAC(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
SMILESC=C(CCNC(=O)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1)NC(=O)COc1ccc(F)c(C)c1
InChIInChI=1S/C23H24ClFN2O5/c1-13-9-16(4-5-18(13)25)31-12-22(29)27-14(2)7-8-26-23(30)21-11-19(28)17-10-15(24)3-6-20(17)32-21/h3-6,9-10,19,21,28H,2,7-8,11-12H2,1H3,(H,26,30)(H,27,29)/t19-,21-/m0/s1
InChIKeyQPLUOBOZUYXOPR-FPOVZHCZSA-N
MW462.91 g/mol
LogP3.19
Rot. Bonds8

About (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

(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 (PubChem CID 174169637) has the molecular formula C23H24ClFN2O5 and a molecular weight of 462.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174169637
Molecular FormulaC23H24ClFN2O5
Molecular Weight462.91 g/mol
Exact Mass462.14
IUPAC Name(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
SMILESC=C(CCNC(=O)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1)NC(=O)COc1ccc(F)c(C)c1
InChIInChI=1S/C23H24ClFN2O5/c1-13-9-16(4-5-18(13)25)31-12-22(29)27-14(2)7-8-26-23(30)21-11-19(28)17-10-15(24)3-6-20(17)32-21/h3-6,9-10,19,21,28H,2,7-8,11-12H2,1H3,(H,26,30)(H,27,29)/t19-,21-/m0/s1
InChIKeyQPLUOBOZUYXOPR-FPOVZHCZSA-N
XLogP3.19
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-6,7-difluoro-N-[4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 166853448
(2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263195
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(2-fluorocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717007
(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
(2R,4R)-6-chloro-N-[3-[5-[(4-chloro-3-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263102
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
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717063
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
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717118
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 174169074
(2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263193
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CCNC(=O)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1)NC(=O)COc1ccc(F)c(C)c1.
What is the InChIKey of (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?
The InChIKey is QPLUOBOZUYXOPR-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H24ClFN2O5/c1-13-9-16(4-5-18(13)25)31-12-22(29)27-14(2)7-8-26-23(30)21-11-19(28)17-10-15(24)3-6-20(17)32-21/h3-6,9-10,19,21,28H,2,7-8,11-12H2,1H3,(H,26,30)(H,27,29)/t19-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.91 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174169637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).