2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C25H22FN3O3 — CID 59326741

IUPAC2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1C(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H22FN3O3/c1-16-19(13-23(30)31)12-18-4-5-20(26)14-22(18)24(16)25(32)29-10-8-28(9-11-29)21-6-2-17(15-27)3-7-21/h2-7,12,14H,8-11,13H2,1H3,(H,30,31)
InChIKeyHREJRPXVBFSJSW-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.75
Rot. Bonds4

About 2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 59326741) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID59326741
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1C(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H22FN3O3/c1-16-19(13-23(30)31)12-18-4-5-20(26)14-22(18)24(16)25(32)29-10-8-28(9-11-29)21-6-2-17(15-27)3-7-21/h2-7,12,14H,8-11,13H2,1H3,(H,30,31)
InChIKeyHREJRPXVBFSJSW-UHFFFAOYSA-N
XLogP3.75
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 59326716
2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid
CID 59326709
2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid
CID 143993130
4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid
CID 67369572
methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59326736
[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174623527
7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carboxylic acid
CID 59326734
4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113081066
N-(4-cyanophenyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113135063
N-(4-cyanophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949553
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 59326741) is 2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1C(=O)N1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is HREJRPXVBFSJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-16-19(13-23(30)31)12-18-4-5-20(26)14-22(18)24(16)25(32)29-10-8-28(9-11-29)21-6-2-17(15-27)3-7-21/h2-7,12,14H,8-11,13H2,1H3,(H,30,31).
What are the key properties of 2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 431.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 59326741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).