(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C18H21FN2O3 — CID 690857

IUPAC(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/t15-,16-/m0/s1
InChIKeyWIGQIDULJHGWQG-HOTGVXAUSA-N
MW332.38 g/mol
LogP2.14
Rot. Bonds3

About (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 690857) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID690857
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/t15-,16-/m0/s1
InChIKeyWIGQIDULJHGWQG-HOTGVXAUSA-N
XLogP2.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-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

6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
CID 4739648
trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873868
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 2886463
cis-(1R,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873866
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 27521988
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 94525636
(1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6553014
2-[4-(4-fluorophenyl)piperazin-1-yl]cyclopropane-1-carboxylic acid
CID 117038249
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 96571910
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784
(1S,2S,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 7045423

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 690857) is (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WIGQIDULJHGWQG-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 690857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).