1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid

C31H31F3N2O5 — CID 118422130

IUPAC1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)CC1
InChIInChI=1S/C31H31F3N2O5/c32-31(33,34)40-26-4-2-1-3-24(26)27-25(28(41-35-27)18-5-6-18)17-39-23-15-21-11-12-22(16-23)36(21)20-9-7-19(8-10-20)30(13-14-30)29(37)38/h1-4,7-10,18,21-23H,5-6,11-17H2,(H,37,38)/t21-,22?,23?/m0/s1
InChIKeyVIPPPHKOSQXXKX-UVKLAMSESA-N
MW568.59 g/mol
LogP6.95
Rot. Bonds9

About 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118422130) has the molecular formula C31H31F3N2O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118422130
Molecular FormulaC31H31F3N2O5
Molecular Weight568.59 g/mol
Exact Mass568.22
IUPAC Name1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)CC1
InChIInChI=1S/C31H31F3N2O5/c32-31(33,34)40-26-4-2-1-3-24(26)27-25(28(41-35-27)18-5-6-18)17-39-23-15-21-11-12-22(16-23)36(21)20-9-7-19(8-10-20)30(13-14-30)29(37)38/h1-4,7-10,18,21-23H,5-6,11-17H2,(H,37,38)/t21-,22?,23?/m0/s1
InChIKeyVIPPPHKOSQXXKX-UVKLAMSESA-N
XLogP6.95
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid (CID 118422130) is 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)CC1.
What is the InChIKey of 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VIPPPHKOSQXXKX-UVKLAMSESA-N. The full InChI is InChI=1S/C31H31F3N2O5/c32-31(33,34)40-26-4-2-1-3-24(26)27-25(28(41-35-27)18-5-6-18)17-39-23-15-21-11-12-22(16-23)36(21)20-9-7-19(8-10-20)30(13-14-30)29(37)38/h1-4,7-10,18,21-23H,5-6,11-17H2,(H,37,38)/t21-,22?,23?/m0/s1.
What are the key properties of 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 568.59 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118422130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).