(1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C25H26FN3O4 — CID 6553014

IUPAC(1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN3O4/c26-17-9-11-18(12-10-17)28-13-15-29(16-14-28)24(31)21-7-3-4-8-22(21)27-23(30)19-5-1-2-6-20(19)25(32)33/h1-4,7-12,19-20H,5-6,13-16H2,(H,27,30)(H,32,33)/t19-,20-/m1/s1
InChIKeyZQYZOUKVYYWNSK-WOJBJXKFSA-N
MW451.50 g/mol
LogP3.39
Rot. Bonds5

About (1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 6553014) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is (1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID6553014
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name(1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN3O4/c26-17-9-11-18(12-10-17)28-13-15-29(16-14-28)24(31)21-7-3-4-8-22(21)27-23(30)19-5-1-2-6-20(19)25(32)33/h1-4,7-12,19-20H,5-6,13-16H2,(H,27,30)(H,32,33)/t19-,20-/m1/s1
InChIKeyZQYZOUKVYYWNSK-WOJBJXKFSA-N
XLogP3.39
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981989
(1R,6R)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981987
(1R,6S)-6-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982011
(1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982024
6-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331349
6-[[2-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 24825183
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981916
4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 150581610
(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 690857
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 2988050

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 6553014) is (1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZQYZOUKVYYWNSK-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H26FN3O4/c26-17-9-11-18(12-10-17)28-13-15-29(16-14-28)24(31)21-7-3-4-8-22(21)27-23(30)19-5-1-2-6-20(19)25(32)33/h1-4,7-12,19-20H,5-6,13-16H2,(H,27,30)(H,32,33)/t19-,20-/m1/s1.
What are the key properties of (1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 451.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6553014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).