2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C27H26F3NO4 — CID 67085761

IUPAC2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cc(OCc2ccccc2)ccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIInChI=1S/C27H26F3NO4/c1-18-13-24(34-17-19-5-3-2-4-6-19)11-12-25(18)35-23-9-7-21(8-10-23)31-16-20(27(28,29)30)14-22(31)15-26(32)33/h2-13,20,22H,14-17H2,1H3,(H,32,33)/t20-,22-/m0/s1
InChIKeyMWAFJFIGMVKTHI-UNMCSNQZSA-N
MW485.50 g/mol
LogP6.60
Rot. Bonds8

About 2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 67085761) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
PubChem CID67085761
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cc(OCc2ccccc2)ccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIInChI=1S/C27H26F3NO4/c1-18-13-24(34-17-19-5-3-2-4-6-19)11-12-25(18)35-23-9-7-21(8-10-23)31-16-20(27(28,29)30)14-22(31)15-26(32)33/h2-13,20,22H,14-17H2,1H3,(H,32,33)/t20-,22-/m0/s1
InChIKeyMWAFJFIGMVKTHI-UNMCSNQZSA-N
XLogP6.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}-5-[2-(Trifluoromethyl)phenoxy]benzoic Acid
CID 71563397
2-[(2S,4S)-1-[4-(4-methoxy-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 51031010
2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218571
2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218638
2-[(2S,4S)-1-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218651
2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218655
2-[(2S,4S)-1-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218673
2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218709
2-[(2S,4S)-1-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218726
2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 67085353
2-[2-[4-[4-(3-Methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 75204006
2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 87262743

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 67085761) is 2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is Cc1cc(OCc2ccccc2)ccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is MWAFJFIGMVKTHI-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-18-13-24(34-17-19-5-3-2-4-6-19)11-12-25(18)35-23-9-7-21(8-10-23)31-16-20(27(28,29)30)14-22(31)15-26(32)33/h2-13,20,22H,14-17H2,1H3,(H,32,33)/t20-,22-/m0/s1.
What are the key properties of 2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 485.50 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 67085761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).