cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate

C23H31FN2O4 — CID 95781423

IUPACcis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C(=O)N2CCC(C(=O)NCc3ccc(C)c(F)c3)CC2)C1
InChIInChI=1S/C23H31FN2O4/c1-15-6-7-16(12-20(15)24)14-25-21(27)17-8-10-26(11-9-17)22(28)18-4-3-5-19(13-18)23(29)30-2/h6-7,12,17-19H,3-5,8-11,13-14H2,1-2H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyMQBCUFJVLHBZRI-MOPGFXCFSA-N
MW418.51 g/mol
LogP2.97
Rot. Bonds5

About cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate (PubChem CID 95781423) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate
PubChem CID95781423
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Namecis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C(=O)N2CCC(C(=O)NCc3ccc(C)c(F)c3)CC2)C1
InChIInChI=1S/C23H31FN2O4/c1-15-6-7-16(12-20(15)24)14-25-21(27)17-8-10-26(11-9-17)22(28)18-4-3-5-19(13-18)23(29)30-2/h6-7,12,17-19H,3-5,8-11,13-14H2,1-2H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyMQBCUFJVLHBZRI-MOPGFXCFSA-N
XLogP2.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-1-(piperidine-2-carbonyl)piperidine-4-carboxamide
CID 119287959
cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065329
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(methylamino)acetyl]piperidine-4-carboxamide
CID 119720842
1-[(2R)-2-aminopropanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119287979
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-[(3-fluoro-4-methylphenyl)methyl]-1-(4-methoxypiperidine-4-carbonyl)piperidine-4-carboxamide;hydrochloride
CID 119720853
(2R)-2-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidin-1-yl]propanoic acid
CID 124689641
1-(3-amino-3-phenylpropanoyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119949794
N-benzyl-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 41415384
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

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate (CID 95781423) is cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](C(=O)N2CCC(C(=O)NCc3ccc(C)c(F)c3)CC2)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is MQBCUFJVLHBZRI-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-15-6-7-16(12-20(15)24)14-25-21(27)17-8-10-26(11-9-17)22(28)18-4-3-5-19(13-18)23(29)30-2/h6-7,12,17-19H,3-5,8-11,13-14H2,1-2H3,(H,25,27)/t18-,19+/m1/s1.
What are the key properties of cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 95781423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).