3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide

C19H22Cl2N2O4 — CID 169232213

IUPAC3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide
SMILESCC(C)COC(O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H22Cl2N2O4/c1-11(2)10-27-19(26)16(7-12-3-5-13(24)6-4-12)23-18(25)17-14(20)8-22-9-15(17)21/h3-6,8-9,11,16,19,24,26H,7,10H2,1-2H3,(H,23,25)/t16-,19?/m0/s1
InChIKeyPOMRLSUEWGKFFW-UCFFOFKASA-N
MW413.30 g/mol
LogP3.43
Rot. Bonds8

About 3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide

3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide (PubChem CID 169232213) has the molecular formula C19H22Cl2N2O4 and a molecular weight of 413.30 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide
PubChem CID169232213
Molecular FormulaC19H22Cl2N2O4
Molecular Weight413.30 g/mol
Exact Mass412.10
IUPAC Name3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide
SMILESCC(C)COC(O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H22Cl2N2O4/c1-11(2)10-27-19(26)16(7-12-3-5-13(24)6-4-12)23-18(25)17-14(20)8-22-9-15(17)21/h3-6,8-9,11,16,19,24,26H,7,10H2,1-2H3,(H,23,25)/t16-,19?/m0/s1
InChIKeyPOMRLSUEWGKFFW-UCFFOFKASA-N
XLogP3.43
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide (CID 169232213) is 3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide is CC(C)COC(O)[C@H](Cc1ccc(O)cc1)NC(=O)c1c(Cl)cncc1Cl.
What is the InChIKey of 3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide?
The InChIKey is POMRLSUEWGKFFW-UCFFOFKASA-N. The full InChI is InChI=1S/C19H22Cl2N2O4/c1-11(2)10-27-19(26)16(7-12-3-5-13(24)6-4-12)23-18(25)17-14(20)8-22-9-15(17)21/h3-6,8-9,11,16,19,24,26H,7,10H2,1-2H3,(H,23,25)/t16-,19?/m0/s1.
What are the key properties of 3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide?
3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide has a molecular weight of 413.30 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)propan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 169232213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).