2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid

C34H41FN4O2 — CID 143311840

IUPAC2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid
SMILESC=C(c1cccc(C(c2cccc(C)c2)N2CCN(Cc3ccccc3F)CC2C)c1)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C34H41FN4O2/c1-25-8-6-11-29(20-25)34(39-19-16-37(22-26(39)2)23-31-9-4-5-13-32(31)35)30-12-7-10-28(21-30)27(3)38-17-14-36(15-18-38)24-33(40)41/h4-13,20-21,26,34H,3,14-19,22-24H2,1-2H3,(H,40,41)
InChIKeyVEBIPCOEORGHTH-UHFFFAOYSA-N
MW556.73 g/mol
LogP5.10
Rot. Bonds9

About 2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid

2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid (PubChem CID 143311840) has the molecular formula C34H41FN4O2 and a molecular weight of 556.73 g/mol. Its IUPAC name is 2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid
PubChem CID143311840
Molecular FormulaC34H41FN4O2
Molecular Weight556.73 g/mol
Exact Mass556.32
IUPAC Name2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid
SMILESC=C(c1cccc(C(c2cccc(C)c2)N2CCN(Cc3ccccc3F)CC2C)c1)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C34H41FN4O2/c1-25-8-6-11-29(20-25)34(39-19-16-37(22-26(39)2)23-31-9-4-5-13-32(31)35)30-12-7-10-28(21-30)27(3)38-17-14-36(15-18-38)24-33(40)41/h4-13,20-21,26,34H,3,14-19,22-24H2,1-2H3,(H,40,41)
InChIKeyVEBIPCOEORGHTH-UHFFFAOYSA-N
XLogP5.10
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal
CID 143312006
2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid
CID 70904001
5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal
CID 143311847
1-[4-[(S)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619561
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide
CID 135951085
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278823
N,N-diethyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 78788102
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9467029
1-[(2-fluorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242089

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid (CID 143311840) is 2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid is C=C(c1cccc(C(c2cccc(C)c2)N2CCN(Cc3ccccc3F)CC2C)c1)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid?
The InChIKey is VEBIPCOEORGHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O2/c1-25-8-6-11-29(20-25)34(39-19-16-37(22-26(39)2)23-31-9-4-5-13-32(31)35)30-12-7-10-28(21-30)27(3)38-17-14-36(15-18-38)24-33(40)41/h4-13,20-21,26,34H,3,14-19,22-24H2,1-2H3,(H,40,41).
What are the key properties of 2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid?
2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid has a molecular weight of 556.73 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-[[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-methylphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 143311840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).