methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate

C23H31FN2O4 — CID 55808782

IUPACmethyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C2CCCN(C(=O)Cc3ccc(F)cc3)C2)CCC(C)CC1
InChIInChI=1S/C23H31FN2O4/c1-16-9-11-23(12-10-16,22(29)30-2)25-21(28)18-4-3-13-26(15-18)20(27)14-17-5-7-19(24)8-6-17/h5-8,16,18H,3-4,9-15H2,1-2H3,(H,25,28)
InChIKeyMQTBEEVVYVSJDU-UHFFFAOYSA-N
MW418.51 g/mol
LogP2.84
Rot. Bonds5

About methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 55808782) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate
PubChem CID55808782
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Namemethyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C2CCCN(C(=O)Cc3ccc(F)cc3)C2)CCC(C)CC1
InChIInChI=1S/C23H31FN2O4/c1-16-9-11-23(12-10-16,22(29)30-2)25-21(28)18-4-3-13-26(15-18)20(27)14-17-5-7-19(24)8-6-17/h5-8,16,18H,3-4,9-15H2,1-2H3,(H,25,28)
InChIKeyMQTBEEVVYVSJDU-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate
CID 52514979
N',1-bis[2-(4-fluorophenyl)acetyl]piperidine-3-carbohydrazide
CID 55738620
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
(3R)-1-[2-(4-fluorophenyl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94168679
1-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55739986
methyl 2-[[2-[4-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781812
1-[2-(4-fluorophenyl)acetyl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 110001085
1-[2-(4-fluorophenyl)acetyl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55749531
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 55743212
1-[2-(4-fluorophenyl)acetyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 55738275
1-[2-(4-fluorophenyl)acetyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]piperidine-3-carboxamide
CID 55741772
(3S)-N,N-diethyl-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 94028091

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate (CID 55808782) is methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)C2CCCN(C(=O)Cc3ccc(F)cc3)C2)CCC(C)CC1.
What is the InChIKey of methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is MQTBEEVVYVSJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-16-9-11-23(12-10-16,22(29)30-2)25-21(28)18-4-3-13-26(15-18)20(27)14-17-5-7-19(24)8-6-17/h5-8,16,18H,3-4,9-15H2,1-2H3,(H,25,28).
What are the key properties of methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 55808782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).