cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C21H27FN2O4 — CID 122065329

IUPACcis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)CC2)cc1F
InChIInChI=1S/C21H27FN2O4/c1-12-4-5-13(10-15(12)22)11-23-18(25)14-6-8-24(9-7-14)19(26)16-17(20(27)28)21(16,2)3/h4-5,10,14,16-17H,6-9,11H2,1-3H3,(H,23,25)(H,27,28)/t16-,17+/m0/s1
InChIKeyWTHGRPYPNJFHKB-DLBZAZTESA-N
MW390.46 g/mol
LogP2.35
Rot. Bonds5

About cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065329) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065329
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Namecis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)CC2)cc1F
InChIInChI=1S/C21H27FN2O4/c1-12-4-5-13(10-15(12)22)11-23-18(25)14-6-8-24(9-7-14)19(26)16-17(20(27)28)21(16,2)3/h4-5,10,14,16-17H,6-9,11H2,1-3H3,(H,23,25)(H,27,28)/t16-,17+/m0/s1
InChIKeyWTHGRPYPNJFHKB-DLBZAZTESA-N
XLogP2.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[(2R)-2-aminopropanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119287979
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(methylamino)acetyl]piperidine-4-carboxamide
CID 119720842
1-(3-amino-3-phenylpropanoyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119949794
N-[(3-fluoro-4-methylphenyl)methyl]-1-(piperidine-2-carbonyl)piperidine-4-carboxamide
CID 119287959
cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate
CID 95781423
1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 112827598
(2R)-2-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidin-1-yl]propanoic acid
CID 124689641
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(4-sulfamoylphenyl)acetyl]piperidine-4-carboxamide
CID 56553008
1-(2-aminopentanoyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119287980
N-[(3-fluoro-4-methylphenyl)methyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine-4-carboxamide
CID 78878259
1-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 51950421
N-benzyl-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 41415384

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065329) is cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1ccc(CNC(=O)C2CCN(C(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)CC2)cc1F.
What is the InChIKey of cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WTHGRPYPNJFHKB-DLBZAZTESA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-12-4-5-13(10-15(12)22)11-23-18(25)14-6-8-24(9-7-14)19(26)16-17(20(27)28)21(16,2)3/h4-5,10,14,16-17H,6-9,11H2,1-3H3,(H,23,25)(H,27,28)/t16-,17+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).