N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide

C26H28ClFN2O7 — CID 123645246

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(CO)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCCO
InChIInChI=1S/C26H28ClFN2O7/c1-35-21-8-9-23(30-24(21)16-4-6-19(28)18(27)12-16)26(34,15-32)14-29-25(33)17-5-7-20(22(13-17)36-2)37-11-3-10-31/h4-9,12-13,31-32,34H,3,10-11,14-15H2,1-2H3,(H,29,33)
InChIKeyKHPGZXDCLWOXEA-UHFFFAOYSA-N
MW534.97 g/mol
LogP2.93
Rot. Bonds12

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide (PubChem CID 123645246) has the molecular formula C26H28ClFN2O7 and a molecular weight of 534.97 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
PubChem CID123645246
Molecular FormulaC26H28ClFN2O7
Molecular Weight534.97 g/mol
Exact Mass534.16
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(CO)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCCO
InChIInChI=1S/C26H28ClFN2O7/c1-35-21-8-9-23(30-24(21)16-4-6-19(28)18(27)12-16)26(34,15-32)14-29-25(33)17-5-7-20(22(13-17)36-2)37-11-3-10-31/h4-9,12-13,31-32,34H,3,10-11,14-15H2,1-2H3,(H,29,33)
InChIKeyKHPGZXDCLWOXEA-UHFFFAOYSA-N
XLogP2.93
TPSA130.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 158735622
N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90062239
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide
CID 139444094
4-(2-fluoroethoxy)-N-[2-fluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]propyl]-3-methoxybenzamide
CID 144795793
N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 134323502
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methoxyquinoline-7-carboxamide
CID 134323221
2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-fluoro-3-(methylamino)propan-2-ol
CID 123907216
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
CID 90062071
N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
CID 90061982
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 123829576
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one
CID 158300254
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one
CID 158390301

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide (CID 123645246) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(CO)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCCO.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
The InChIKey is KHPGZXDCLWOXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O7/c1-35-21-8-9-23(30-24(21)16-4-6-19(28)18(27)12-16)26(34,15-32)14-29-25(33)17-5-7-20(22(13-17)36-2)37-11-3-10-31/h4-9,12-13,31-32,34H,3,10-11,14-15H2,1-2H3,(H,29,33).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide has a molecular weight of 534.97 g/mol, XLogP of 2.93, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide is sourced from PubChem (CID 123645246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).