(2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C22H25F3N2O4 — CID 162596132

IUPAC(2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)c1cccc(OCC2CCN(c3cc(C(F)(F)F)ccn3)CC2)c1
InChIInChI=1S/C22H25F3N2O4/c1-14(21(29)30)20(28)16-3-2-4-18(11-16)31-13-15-6-9-27(10-7-15)19-12-17(5-8-26-19)22(23,24)25/h2-5,8,11-12,14-15,20,28H,6-7,9-10,13H2,1H3,(H,29,30)/t14-,20+/m0/s1
InChIKeyRTDDNSXUCAVPNI-VBKZILBWSA-N
MW438.45 g/mol
LogP4.15
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

(2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 162596132) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID162596132
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)c1cccc(OCC2CCN(c3cc(C(F)(F)F)ccn3)CC2)c1
InChIInChI=1S/C22H25F3N2O4/c1-14(21(29)30)20(28)16-3-2-4-18(11-16)31-13-15-6-9-27(10-7-15)19-12-17(5-8-26-19)22(23,24)25/h2-5,8,11-12,14-15,20,28H,6-7,9-10,13H2,1H3,(H,29,30)/t14-,20+/m0/s1
InChIKeyRTDDNSXUCAVPNI-VBKZILBWSA-N
XLogP4.15
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 80669144
1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;dihydrochloride
CID 67243169
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
(2S,3R)-3-hydroxy-3-[3-[[3-(3-methoxyphenyl)cyclopentyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301937
3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56838868
methyl 3-[(1-pyridin-2-ylpiperidin-4-yl)methoxy]benzoate
CID 90086497
2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 79372086
N,1-dimethyl-N-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]imidazole-4-carboxamide
CID 172881133
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314456
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoropropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314583
2-(4-bromopiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 80674656
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 66329032

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 162596132) is (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is C[C@H](C(=O)O)[C@@H](O)c1cccc(OCC2CCN(c3cc(C(F)(F)F)ccn3)CC2)c1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is RTDDNSXUCAVPNI-VBKZILBWSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-14(21(29)30)20(28)16-3-2-4-18(11-16)31-13-15-6-9-27(10-7-15)19-12-17(5-8-26-19)22(23,24)25/h2-5,8,11-12,14-15,20,28H,6-7,9-10,13H2,1H3,(H,29,30)/t14-,20+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
(2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 438.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162596132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).