methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid

C63H60F6N8O10 — CID 158045120

IUPACmethyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
SMILESCOC(=O)c1nc(C2CCC(C(=O)CCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)oc1-c1ccccc1.O=C(NCCCC(=O)C1CCC(c2nc(C(=O)O)c(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C32H31F3N4O5.C31H29F3N4O5/c1-43-31(42)26-27(21-9-4-2-5-10-21)44-30(37-26)22-16-14-20(15-17-22)25(40)13-8-18-36-29(41)24-19-39(23-11-6-3-7-12-23)38-28(24)32(33,34)35;32-31(33,34)27-23(18-38(37-27)22-10-5-2-6-11-22)28(40)35-17-7-12-24(39)19-13-15-21(16-14-19)29-36-25(30(41)42)26(43-29)20-8-3-1-4-9-20/h2-7,9-12,19-20,22H,8,13-18H2,1H3,(H,36,41);1-6,8-11,18-19,21H,7,12-17H2,(H,35,40)(H,41,42)
InChIKeyFIUWWTZLEFLFCS-UHFFFAOYSA-N
MW1203.21 g/mol
LogP12.68
Rot. Bonds20

About methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid

methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 158045120) has the molecular formula C63H60F6N8O10 and a molecular weight of 1203.21 g/mol. Its IUPAC name is methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
PubChem CID158045120
Molecular FormulaC63H60F6N8O10
Molecular Weight1203.21 g/mol
Exact Mass1202.43
IUPAC Namemethyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
SMILESCOC(=O)c1nc(C2CCC(C(=O)CCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)oc1-c1ccccc1.O=C(NCCCC(=O)C1CCC(c2nc(C(=O)O)c(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C32H31F3N4O5.C31H29F3N4O5/c1-43-31(42)26-27(21-9-4-2-5-10-21)44-30(37-26)22-16-14-20(15-17-22)25(40)13-8-18-36-29(41)24-19-39(23-11-6-3-7-12-23)38-28(24)32(33,34)35;32-31(33,34)27-23(18-38(37-27)22-10-5-2-6-11-22)28(40)35-17-7-12-24(39)19-13-15-21(16-14-19)29-36-25(30(41)42)26(43-29)20-8-3-1-4-9-20/h2-7,9-12,19-20,22H,8,13-18H2,1H3,(H,36,41);1-6,8-11,18-19,21H,7,12-17H2,(H,35,40)(H,41,42)
InChIKeyFIUWWTZLEFLFCS-UHFFFAOYSA-N
XLogP12.68
TPSA243.64 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.21
LogP ≤ 512.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid (CID 158045120) is methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid is COC(=O)c1nc(C2CCC(C(=O)CCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)oc1-c1ccccc1.O=C(NCCCC(=O)C1CCC(c2nc(C(=O)O)c(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is FIUWWTZLEFLFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5.C31H29F3N4O5/c1-43-31(42)26-27(21-9-4-2-5-10-21)44-30(37-26)22-16-14-20(15-17-22)25(40)13-8-18-36-29(41)24-19-39(23-11-6-3-7-12-23)38-28(24)32(33,34)35;32-31(33,34)27-23(18-38(37-27)22-10-5-2-6-11-22)28(40)35-17-7-12-24(39)19-13-15-21(16-14-19)29-36-25(30(41)42)26(43-29)20-8-3-1-4-9-20/h2-7,9-12,19-20,22H,8,13-18H2,1H3,(H,36,41);1-6,8-11,18-19,21H,7,12-17H2,(H,35,40)(H,41,42).
What are the key properties of methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?
methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 1203.21 g/mol, XLogP of 12.68, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 158045120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).