3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid

C24H25F6NO3 — CID 87900326

IUPAC3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)CN1C(=O)O
InChIInChI=1S/C24H25F6NO3/c1-22(2,3)20-19(18(12-31(20)21(32)33)14-7-5-4-6-8-14)13-34-17-10-15(23(25,26)27)9-16(11-17)24(28,29)30/h4-11,18-20H,12-13H2,1-3H3,(H,32,33)
InChIKeyIOJIGNPLIABUTF-UHFFFAOYSA-N
MW489.46 g/mol
LogP6.91
Rot. Bonds4

About 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid

3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid (PubChem CID 87900326) has the molecular formula C24H25F6NO3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid
PubChem CID87900326
Molecular FormulaC24H25F6NO3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)CN1C(=O)O
InChIInChI=1S/C24H25F6NO3/c1-22(2,3)20-19(18(12-31(20)21(32)33)14-7-5-4-6-8-14)13-34-17-10-15(23(25,26)27)9-16(11-17)24(28,29)30/h4-11,18-20H,12-13H2,1-3H3,(H,32,33)
InChIKeyIOJIGNPLIABUTF-UHFFFAOYSA-N
XLogP6.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

US10059667, Example 22
CID 118301923
US10059667, Example 40
CID 118301929
US10059667, Example 43
CID 118301930
US10059667, Example 41
CID 118301933
1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 164666024
methyl (3S,4S)-4-[3-(4-fluorophenoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 10135789
methyl (3S,4S)-4-[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 10216932
2-[2-[2-[2-[3-(Difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 19423830
2,2,2-Trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 19935881
3-[[3,5-Bis(trifluoromethyl)phenoxy]methyl]-4-phenylpyrrolidine
CID 21884273
Ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 22067773
(S)-2-(2-{2-[2-(3-difluoromethoxyphenyl)ethyl]phenoxy}ethyl)-1-methylpyrrolidine
CID 53911305

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid (CID 87900326) is 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid is CC(C)(C)C1C(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)CN1C(=O)O.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is IOJIGNPLIABUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO3/c1-22(2,3)20-19(18(12-31(20)21(32)33)14-7-5-4-6-8-14)13-34-17-10-15(23(25,26)27)9-16(11-17)24(28,29)30/h4-11,18-20H,12-13H2,1-3H3,(H,32,33).
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid?
3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 489.46 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87900326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).