N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C26H30ClFN2O6 — CID 166853525

IUPACN-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1(C[C@H](O)CNC(=O)C2COc3ccccc3O2)CCCCC1
InChIInChI=1S/C26H30ClFN2O6/c27-19-9-8-18(12-20(19)28)34-16-24(32)30-26(10-4-1-5-11-26)13-17(31)14-29-25(33)23-15-35-21-6-2-3-7-22(21)36-23/h2-3,6-9,12,17,23,31H,1,4-5,10-11,13-16H2,(H,29,33)(H,30,32)/t17-,23?/m0/s1
InChIKeyCSWACBMXILCZNP-NVHKAFQKSA-N
MW520.99 g/mol
LogP3.38
Rot. Bonds9

About N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 166853525) has the molecular formula C26H30ClFN2O6 and a molecular weight of 520.99 g/mol. Its IUPAC name is N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID166853525
Molecular FormulaC26H30ClFN2O6
Molecular Weight520.99 g/mol
Exact Mass520.18
IUPAC NameN-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1(C[C@H](O)CNC(=O)C2COc3ccccc3O2)CCCCC1
InChIInChI=1S/C26H30ClFN2O6/c27-19-9-8-18(12-20(19)28)34-16-24(32)30-26(10-4-1-5-11-26)13-17(31)14-29-25(33)23-15-35-21-6-2-3-7-22(21)36-23/h2-3,6-9,12,17,23,31H,1,4-5,10-11,13-16H2,(H,29,33)(H,30,32)/t17-,23?/m0/s1
InChIKeyCSWACBMXILCZNP-NVHKAFQKSA-N
XLogP3.38
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 142586574
(3S)-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 142586673
(3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 155717054
(3R)-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 163542605
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47932758
(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7719981
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1-fluorocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 151718512
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
(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 1095625
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 86980925
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 166853525) is N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC1(C[C@H](O)CNC(=O)C2COc3ccccc3O2)CCCCC1.
What is the InChIKey of N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CSWACBMXILCZNP-NVHKAFQKSA-N. The full InChI is InChI=1S/C26H30ClFN2O6/c27-19-9-8-18(12-20(19)28)34-16-24(32)30-26(10-4-1-5-11-26)13-17(31)14-29-25(33)23-15-35-21-6-2-3-7-22(21)36-23/h2-3,6-9,12,17,23,31H,1,4-5,10-11,13-16H2,(H,29,33)(H,30,32)/t17-,23?/m0/s1.
What are the key properties of N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 520.99 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 166853525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).