2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid

C22H18F9NO2 — CID 143215690

IUPAC2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1C[C@H](c2ccc(C(F)(F)F)cc2)N(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIInChI=1S/C22H18F9NO2/c23-20(24,25)15-3-1-13(2-4-15)18-7-12(8-19(33)34)10-32(18)11-14-9-16(21(26,27)28)5-6-17(14)22(29,30)31/h1-6,9,12,18H,7-8,10-11H2,(H,33,34)/t12?,18-/m1/s1
InChIKeyKSXHINGAXZEPLO-VMHBGOFLSA-N
MW499.37 g/mol
LogP6.78
Rot. Bonds5

About 2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid

2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 143215690) has the molecular formula C22H18F9NO2 and a molecular weight of 499.37 g/mol. Its IUPAC name is 2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
PubChem CID143215690
Molecular FormulaC22H18F9NO2
Molecular Weight499.37 g/mol
Exact Mass499.12
IUPAC Name2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1C[C@H](c2ccc(C(F)(F)F)cc2)N(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIInChI=1S/C22H18F9NO2/c23-20(24,25)15-3-1-13(2-4-15)18-7-12(8-19(33)34)10-32(18)11-14-9-16(21(26,27)28)5-6-17(14)22(29,30)31/h1-6,9,12,18H,7-8,10-11H2,(H,33,34)/t12?,18-/m1/s1
InChIKeyKSXHINGAXZEPLO-VMHBGOFLSA-N
XLogP6.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 162552661
3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 76697329
2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid
CID 76697366
2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 87448368
2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215726
1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one
CID 86761036
methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
CID 91259900
2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 76697399
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447335
2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11548534
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 91050738

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid (CID 143215690) is 2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1C[C@H](c2ccc(C(F)(F)F)cc2)N(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1.
What is the InChIKey of 2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is KSXHINGAXZEPLO-VMHBGOFLSA-N. The full InChI is InChI=1S/C22H18F9NO2/c23-20(24,25)15-3-1-13(2-4-15)18-7-12(8-19(33)34)10-32(18)11-14-9-16(21(26,27)28)5-6-17(14)22(29,30)31/h1-6,9,12,18H,7-8,10-11H2,(H,33,34)/t12?,18-/m1/s1.
What are the key properties of 2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 499.37 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 143215690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).