methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate

C28H32F3N3O4 — CID 171683478

IUPACmethyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cccc(C(F)(F)F)n4)CC3)cc2)CC1
InChIInChI=1S/C28H32F3N3O4/c1-38-27(37)21-7-5-20(6-8-21)26(36)33-22-11-9-18(10-12-22)19-13-15-34(16-14-19)25(35)17-23-3-2-4-24(32-23)28(29,30)31/h2-4,9-12,19-21H,5-8,13-17H2,1H3,(H,33,36)
InChIKeyALRPRRGXSOFXOB-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.97
Rot. Bonds6

About methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 171683478) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID171683478
Molecular FormulaC28H32F3N3O4
Molecular Weight531.58 g/mol
Exact Mass531.23
IUPAC Namemethyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cccc(C(F)(F)F)n4)CC3)cc2)CC1
InChIInChI=1S/C28H32F3N3O4/c1-38-27(37)21-7-5-20(6-8-21)26(36)33-22-11-9-18(10-12-22)19-13-15-34(16-14-19)25(35)17-23-3-2-4-24(32-23)28(29,30)31/h2-4,9-12,19-21H,5-8,13-17H2,1H3,(H,33,36)
InChIKeyALRPRRGXSOFXOB-UHFFFAOYSA-N
XLogP4.97
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-[4-[1-(3-methoxy-5-methylbenzoyl)piperidin-4-yl]phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]acetamide
CID 171683165
1-propanoyl-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 113007799
methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 171683523
N-[4-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
CID 171683216
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406
methyl 1-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 43996922
(3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 171685121
methyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-4-carboxylate
CID 51153861
methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391458
1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 31910212
N-(4-tert-butylphenyl)-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113006994
N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 171683860

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 171683478) is methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cccc(C(F)(F)F)n4)CC3)cc2)CC1.
What is the InChIKey of methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is ALRPRRGXSOFXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-38-27(37)21-7-5-20(6-8-21)26(36)33-22-11-9-18(10-12-22)19-13-15-34(16-14-19)25(35)17-23-3-2-4-24(32-23)28(29,30)31/h2-4,9-12,19-21H,5-8,13-17H2,1H3,(H,33,36).
What are the key properties of methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 531.58 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 171683478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).