3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C21H29FN2O3 — CID 19577039

IUPAC3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)C1(C)C
InChIInChI=1S/C21H29FN2O3/c1-20(2)17(8-9-21(20,3)19(26)27)18(25)24-12-10-23(11-13-24)14-15-4-6-16(22)7-5-15/h4-7,17H,8-14H2,1-3H3,(H,26,27)
InChIKeyHFUAESWMTIGHCA-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.00
Rot. Bonds4

About 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 19577039) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID19577039
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)C1(C)C
InChIInChI=1S/C21H29FN2O3/c1-20(2)17(8-9-21(20,3)19(26)27)18(25)24-12-10-23(11-13-24)14-15-4-6-16(22)7-5-15/h4-7,17H,8-14H2,1-3H3,(H,26,27)
InChIKeyHFUAESWMTIGHCA-UHFFFAOYSA-N
XLogP3.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,2-Trimethyl-3-[(1-phenylethyl)carbamoyl]cyclopentanecarboxylic acid
CID 2827273
(1-{2-[4-(Diphenylmethyl)piperazin-1-Yl]-2-Oxoethyl}cyclopentyl)acetic Acid
CID 2809698
3-[(4-Benzylpiperazin-1-yl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148950
2-[1-[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 1547714
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 28959595
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 38026427
(3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 56881086
3-{(3R*,4S*)-4-(dimethylamino)-1-[N-(2-fluorobenzyl)-N-methylglycyl]piperidin-3-yl}propanoic acid
CID 72861416
2-[1-[2-[Benzyl(methyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 1547709
2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 4644104
2-[1-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 6735098
cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 164637214

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 19577039) is 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCC(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)C1(C)C.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is HFUAESWMTIGHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-20(2)17(8-9-21(20,3)19(26)27)18(25)24-12-10-23(11-13-24)14-15-4-6-16(22)7-5-15/h4-7,17H,8-14H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 376.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 19577039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).