1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid

C32H35F3N2O5 — CID 123322682

IUPAC1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCC1C(C)CC(COCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)N1c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C32H35F3N2O5/c1-3-26-19(2)16-23(37(26)22-12-10-21(11-13-22)31(14-15-31)30(38)39)17-40-18-25-28(36-42-29(25)20-8-9-20)24-6-4-5-7-27(24)41-32(33,34)35/h4-7,10-13,19-20,23,26H,3,8-9,14-18H2,1-2H3,(H,38,39)
InChIKeyUCIVZNMRNKBAQD-UHFFFAOYSA-N
MW584.64 g/mol
LogP7.44
Rot. Bonds11

About 1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 123322682) has the molecular formula C32H35F3N2O5 and a molecular weight of 584.64 g/mol. Its IUPAC name is 1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID123322682
Molecular FormulaC32H35F3N2O5
Molecular Weight584.64 g/mol
Exact Mass584.25
IUPAC Name1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCC1C(C)CC(COCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)N1c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C32H35F3N2O5/c1-3-26-19(2)16-23(37(26)22-12-10-21(11-13-22)31(14-15-31)30(38)39)17-40-18-25-28(36-42-29(25)20-8-9-20)24-6-4-5-7-27(24)41-32(33,34)35/h4-7,10-13,19-20,23,26H,3,8-9,14-18H2,1-2H3,(H,38,39)
InChIKeyUCIVZNMRNKBAQD-UHFFFAOYSA-N
XLogP7.44
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid (CID 123322682) is 1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid is CCC1C(C)CC(COCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)N1c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UCIVZNMRNKBAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O5/c1-3-26-19(2)16-23(37(26)22-12-10-21(11-13-22)31(14-15-31)30(38)39)17-40-18-25-28(36-42-29(25)20-8-9-20)24-6-4-5-7-27(24)41-32(33,34)35/h4-7,10-13,19-20,23,26H,3,8-9,14-18H2,1-2H3,(H,38,39).
What are the key properties of 1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 584.64 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123322682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).