1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H25F3N2O5 — CID 66660513

IUPAC1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H25F3N2O5/c1-17-25(34-28(38)39-18(2)22-4-3-5-24(16-22)30(31,32)33)26(40-35-17)21-8-6-19(7-9-21)20-10-12-23(13-11-20)29(14-15-29)27(36)37/h3-13,16,18H,14-15H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyCVLGUDPQZJXPIL-UHFFFAOYSA-N
MW550.53 g/mol
LogP7.76
Rot. Bonds7

About 1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66660513) has the molecular formula C30H25F3N2O5 and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID66660513
Molecular FormulaC30H25F3N2O5
Molecular Weight550.53 g/mol
Exact Mass550.17
IUPAC Name1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H25F3N2O5/c1-17-25(34-28(38)39-18(2)22-4-3-5-24(16-22)30(31,32)33)26(40-35-17)21-8-6-19(7-9-21)20-10-12-23(13-11-20)29(14-15-29)27(36)37/h3-13,16,18H,14-15H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyCVLGUDPQZJXPIL-UHFFFAOYSA-N
XLogP7.76
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66660513) is 1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CVLGUDPQZJXPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O5/c1-17-25(34-28(38)39-18(2)22-4-3-5-24(16-22)30(31,32)33)26(40-35-17)21-8-6-19(7-9-21)20-10-12-23(13-11-20)29(14-15-29)27(36)37/h3-13,16,18H,14-15H2,1-2H3,(H,34,38)(H,36,37).
What are the key properties of 1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 550.53 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66660513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).