methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate

C30H26F3N3O4 — CID 67293567

IUPACmethyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H26F3N3O4/c1-39-28(38)23-9-7-20(8-10-23)21-11-13-24(14-12-21)34-27(37)25-26(30(31,32)33)35-29(40-25)36-17-15-22(16-18-36)19-5-3-2-4-6-19/h2-14,22H,15-18H2,1H3,(H,34,37)
InChIKeySDNGMEIWUVOQLB-UHFFFAOYSA-N
MW549.55 g/mol
LogP6.78
Rot. Bonds6

About methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate

methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate (PubChem CID 67293567) has the molecular formula C30H26F3N3O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate
PubChem CID67293567
Molecular FormulaC30H26F3N3O4
Molecular Weight549.55 g/mol
Exact Mass549.19
IUPAC Namemethyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H26F3N3O4/c1-39-28(38)23-9-7-20(8-10-23)21-11-13-24(14-12-21)34-27(37)25-26(30(31,32)33)35-29(40-25)36-17-15-22(16-18-36)19-5-3-2-4-6-19/h2-14,22H,15-18H2,1H3,(H,34,37)
InChIKeySDNGMEIWUVOQLB-UHFFFAOYSA-N
XLogP6.78
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate 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
N-[6-[4-[(2-methylphenyl)carbamoyl]phenyl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67293697
N-[6-[4-(phenylcarbamoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67293581
2-(3,3-dimethylpiperidin-1-yl)-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67390428
2-(3-methylpiperidin-1-yl)-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208787
N-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67390657
N-[6-[4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67391114
3-[[4-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid
CID 58428485
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67390403
2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 58428794
2-(diethylamino)-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46209010
N-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67390715

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate (CID 67293567) is methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate?
The InChIKey is SDNGMEIWUVOQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4/c1-39-28(38)23-9-7-20(8-10-23)21-11-13-24(14-12-21)34-27(37)25-26(30(31,32)33)35-29(40-25)36-17-15-22(16-18-36)19-5-3-2-4-6-19/h2-14,22H,15-18H2,1H3,(H,34,37).
What are the key properties of methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate?
methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate has a molecular weight of 549.55 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoate is sourced from PubChem (CID 67293567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).