methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate

C27H33F3N2O4 — CID 58428863

IUPACmethyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H33F3N2O4/c1-17-4-3-13-32(16-17)26-31-25(27(28,29)30)24(36-26)22(33)14-18-5-9-20(10-6-18)21-11-7-19(8-12-21)15-23(34)35-2/h5-6,9-10,17,19,21H,3-4,7-8,11-16H2,1-2H3
InChIKeyBNILGZRFCFVFHJ-UHFFFAOYSA-N
MW506.57 g/mol
LogP6.19
Rot. Bonds7

About methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate (PubChem CID 58428863) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate
PubChem CID58428863
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Namemethyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H33F3N2O4/c1-17-4-3-13-32(16-17)26-31-25(27(28,29)30)24(36-26)22(33)14-18-5-9-20(10-6-18)21-11-7-19(8-12-21)15-23(34)35-2/h5-6,9-10,17,19,21H,3-4,7-8,11-16H2,1-2H3
InChIKeyBNILGZRFCFVFHJ-UHFFFAOYSA-N
XLogP6.19
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate with MolForge

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Related Compounds

2-[4-[4-[[2-(4-Phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 46212578
1-(2,6-difluorophenyl)-2-[4-[1-(4,5-dimethyl-1,3-oxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone
CID 58110492
N-(2-methylphenyl)-2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetamide
CID 58428527
2-[4-[4-[2-Oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid
CID 58428536
2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 58428546
2-[4-[4-[2-(2-Fluorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428567
Methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate
CID 58428568
Methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate
CID 58428595
2-[4-[4-[2-(2-Methylphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428596
2-[3-(4-Methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 58428599
1-[4-[4-[2-[2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone
CID 58428604
2-[4-[4-[2-(2-Methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate (CID 58428863) is methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate?
The InChIKey is BNILGZRFCFVFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-17-4-3-13-32(16-17)26-31-25(27(28,29)30)24(36-26)22(33)14-18-5-9-20(10-6-18)21-11-7-19(8-12-21)15-23(34)35-2/h5-6,9-10,17,19,21H,3-4,7-8,11-16H2,1-2H3.
What are the key properties of methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate has a molecular weight of 506.57 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 58428863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).