N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide

C26H28FN3O2 — CID 174259409

IUPACN-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide
SMILESCC[C@H]1CNCCN1c1cccc(-c2cccc(-c3ccc(NC(C)=O)c(F)c3)c2O)c1
InChIInChI=1S/C26H28FN3O2/c1-3-20-16-28-12-13-30(20)21-7-4-6-18(14-21)22-8-5-9-23(26(22)32)19-10-11-25(24(27)15-19)29-17(2)31/h4-11,14-15,20,28,32H,3,12-13,16H2,1-2H3,(H,29,31)/t20-/m0/s1
InChIKeyGIFVLDVJWCPKJP-FQEVSTJZSA-N
MW433.53 g/mol
LogP5.01
Rot. Bonds5

About N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide

N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide (PubChem CID 174259409) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide
PubChem CID174259409
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC NameN-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide
SMILESCC[C@H]1CNCCN1c1cccc(-c2cccc(-c3ccc(NC(C)=O)c(F)c3)c2O)c1
InChIInChI=1S/C26H28FN3O2/c1-3-20-16-28-12-13-30(20)21-7-4-6-18(14-21)22-8-5-9-23(26(22)32)19-10-11-25(24(27)15-19)29-17(2)31/h4-11,14-15,20,28,32H,3,12-13,16H2,1-2H3,(H,29,31)/t20-/m0/s1
InChIKeyGIFVLDVJWCPKJP-FQEVSTJZSA-N
XLogP5.01
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide (CID 174259409) is N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide is CC[C@H]1CNCCN1c1cccc(-c2cccc(-c3ccc(NC(C)=O)c(F)c3)c2O)c1.
What is the InChIKey of N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
The InChIKey is GIFVLDVJWCPKJP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-3-20-16-28-12-13-30(20)21-7-4-6-18(14-21)22-8-5-9-23(26(22)32)19-10-11-25(24(27)15-19)29-17(2)31/h4-11,14-15,20,28,32H,3,12-13,16H2,1-2H3,(H,29,31)/t20-/m0/s1.
What are the key properties of N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide has a molecular weight of 433.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 174259409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).