4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C19H24FN3O4 — CID 122023384

IUPAC4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)CC1
InChIInChI=1S/C19H24FN3O4/c20-15-3-1-2-13(10-15)11-22-8-9-23(12-17(22)24)19(27)21-16-6-4-14(5-7-16)18(25)26/h1-3,10,14,16H,4-9,11-12H2,(H,21,27)(H,25,26)
InChIKeyUHFYWRUWTYDPOS-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.82
Rot. Bonds4

About 4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023384) has the molecular formula C19H24FN3O4 and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023384
Molecular FormulaC19H24FN3O4
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Name4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)CC1
InChIInChI=1S/C19H24FN3O4/c20-15-3-1-2-13(10-15)11-22-8-9-23(12-17(22)24)19(27)21-16-6-4-14(5-7-16)18(25)26/h1-3,10,14,16H,4-9,11-12H2,(H,21,27)(H,25,26)
InChIKeyUHFYWRUWTYDPOS-UHFFFAOYSA-N
XLogP1.82
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024355
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CID 60808861
4-[[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023830
4-[2-(cyclopropylmethylamino)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
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CID 42193496
4-[2-(3,5-dichlorophenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
CID 166358962
1-[(3-fluorophenyl)methyl]-4-(2-hydroxy-4-methylpentanoyl)piperazin-2-one
CID 70710923
4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024888
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 42371584
N-(4-chlorocyclohexyl)-2-(3-fluorophenyl)acetamide
CID 114296854
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122023384) is 4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)CC1.
What is the InChIKey of 4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UHFYWRUWTYDPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4/c20-15-3-1-2-13(10-15)11-22-8-9-23(12-17(22)24)19(27)21-16-6-4-14(5-7-16)18(25)26/h1-3,10,14,16H,4-9,11-12H2,(H,21,27)(H,25,26).
What are the key properties of 4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).