N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide

C25H28FN3O3 — CID 171796060

IUPACN-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cccc(-c3ccnc(N(C)CCC(C)CO)c3)c2O)cc1F
InChIInChI=1S/C25H28FN3O3/c1-16(15-30)10-12-29(3)24-14-19(9-11-27-24)21-6-4-5-20(25(21)32)18-7-8-23(22(26)13-18)28-17(2)31/h4-9,11,13-14,16,30,32H,10,12,15H2,1-3H3,(H,28,31)
InChIKeyDTMQJZURMWKJSJ-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.67
Rot. Bonds8

About N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide

N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide (PubChem CID 171796060) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide
PubChem CID171796060
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC NameN-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cccc(-c3ccnc(N(C)CCC(C)CO)c3)c2O)cc1F
InChIInChI=1S/C25H28FN3O3/c1-16(15-30)10-12-29(3)24-14-19(9-11-27-24)21-6-4-5-20(25(21)32)18-7-8-23(22(26)13-18)28-17(2)31/h4-9,11,13-14,16,30,32H,10,12,15H2,1-3H3,(H,28,31)
InChIKeyDTMQJZURMWKJSJ-UHFFFAOYSA-N
XLogP4.67
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide?
The IUPAC name of N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide (CID 171796060) is N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide.
What is the SMILES notation for N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide?
The canonical SMILES for N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cccc(-c3ccnc(N(C)CCC(C)CO)c3)c2O)cc1F.
What is the InChIKey of N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide?
The InChIKey is DTMQJZURMWKJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-16(15-30)10-12-29(3)24-14-19(9-11-27-24)21-6-4-5-20(25(21)32)18-7-8-23(22(26)13-18)28-17(2)31/h4-9,11,13-14,16,30,32H,10,12,15H2,1-3H3,(H,28,31).
What are the key properties of N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide?
N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide has a molecular weight of 437.52 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 171796060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).