methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid

C64H76F3N5O12 — CID 159850666

IUPACmethyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CCC(C=O)CC1.COC(=O)C1CCC(CO)CC1.O=C(NCCCC(=O)C1CCC(c2cnc(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.O=C(O)C1CCC(c2cnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C30H29F3N4O3.C16H17NO3.C9H16O3.C9H14O3/c31-30(32,33)27-24(19-37(36-27)23-10-5-2-6-11-23)28(39)34-17-7-12-25(38)20-13-15-21(16-14-20)26-18-35-29(40-26)22-8-3-1-4-9-22;18-16(19)13-8-6-11(7-9-13)14-10-17-15(20-14)12-4-2-1-3-5-12;2*1-12-9(11)8-4-2-7(6-10)3-5-8/h1-6,8-11,18-21H,7,12-17H2,(H,34,39);1-5,10-11,13H,6-9H2,(H,18,19);7-8,10H,2-6H2,1H3;6-8H,2-5H2,1H3
InChIKeyNPWSAOWDNYAKFK-UHFFFAOYSA-N
MW1164.33 g/mol
LogP12.42
Rot. Bonds16

About methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid

methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 159850666) has the molecular formula C64H76F3N5O12 and a molecular weight of 1164.33 g/mol. Its IUPAC name is methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid
PubChem CID159850666
Molecular FormulaC64H76F3N5O12
Molecular Weight1164.33 g/mol
Exact Mass1163.54
IUPAC Namemethyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CCC(C=O)CC1.COC(=O)C1CCC(CO)CC1.O=C(NCCCC(=O)C1CCC(c2cnc(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.O=C(O)C1CCC(c2cnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C30H29F3N4O3.C16H17NO3.C9H16O3.C9H14O3/c31-30(32,33)27-24(19-37(36-27)23-10-5-2-6-11-23)28(39)34-17-7-12-25(38)20-13-15-21(16-14-20)26-18-35-29(40-26)22-8-3-1-4-9-22;18-16(19)13-8-6-11(7-9-13)14-10-17-15(20-14)12-4-2-1-3-5-12;2*1-12-9(11)8-4-2-7(6-10)3-5-8/h1-6,8-11,18-21H,7,12-17H2,(H,34,39);1-5,10-11,13H,6-9H2,(H,18,19);7-8,10H,2-6H2,1H3;6-8H,2-5H2,1H3
InChIKeyNPWSAOWDNYAKFK-UHFFFAOYSA-N
XLogP12.42
TPSA243.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.33
LogP ≤ 512.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid (CID 159850666) is methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid is COC(=O)C1CCC(C=O)CC1.COC(=O)C1CCC(CO)CC1.O=C(NCCCC(=O)C1CCC(c2cnc(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.O=C(O)C1CCC(c2cnc(-c3ccccc3)o2)CC1.
What is the InChIKey of methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is NPWSAOWDNYAKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3.C16H17NO3.C9H16O3.C9H14O3/c31-30(32,33)27-24(19-37(36-27)23-10-5-2-6-11-23)28(39)34-17-7-12-25(38)20-13-15-21(16-14-20)26-18-35-29(40-26)22-8-3-1-4-9-22;18-16(19)13-8-6-11(7-9-13)14-10-17-15(20-14)12-4-2-1-3-5-12;2*1-12-9(11)8-4-2-7(6-10)3-5-8/h1-6,8-11,18-21H,7,12-17H2,(H,34,39);1-5,10-11,13H,6-9H2,(H,18,19);7-8,10H,2-6H2,1H3;6-8H,2-5H2,1H3.
What are the key properties of methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid?
methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 1164.33 g/mol, XLogP of 12.42, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formylcyclohexane-1-carboxylate;methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(2-phenyl-1,3-oxazol-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159850666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).