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

C25H29F3N2O3 — CID 118301932

IUPAC(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OCC2CCN(c3cc(C(F)(F)F)ccn3)CC2)c1)C1CC1
InChIInChI=1S/C25H29F3N2O3/c1-16(24(31)32)23(18-5-6-18)19-3-2-4-21(13-19)33-15-17-8-11-30(12-9-17)22-14-20(7-10-29-22)25(26,27)28/h2-4,7,10,13-14,16-18,23H,5-6,8-9,11-12,15H2,1H3,(H,31,32)/t16-,23-/m0/s1
InChIKeyKLCBZVBUOJRFKV-HJPURHCSSA-N
MW462.51 g/mol
LogP5.61
Rot. Bonds8

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

(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 118301932) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID118301932
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OCC2CCN(c3cc(C(F)(F)F)ccn3)CC2)c1)C1CC1
InChIInChI=1S/C25H29F3N2O3/c1-16(24(31)32)23(18-5-6-18)19-3-2-4-21(13-19)33-15-17-8-11-30(12-9-17)22-14-20(7-10-29-22)25(26,27)28/h2-4,7,10,13-14,16-18,23H,5-6,8-9,11-12,15H2,1H3,(H,31,32)/t16-,23-/m0/s1
InChIKeyKLCBZVBUOJRFKV-HJPURHCSSA-N
XLogP5.61
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 118301932) is (2S,3R)-3-cyclopropyl-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-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-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](c1cccc(OCC2CCN(c3cc(C(F)(F)F)ccn3)CC2)c1)C1CC1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is KLCBZVBUOJRFKV-HJPURHCSSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-16(24(31)32)23(18-5-6-18)19-3-2-4-21(13-19)33-15-17-8-11-30(12-9-17)22-14-20(7-10-29-22)25(26,27)28/h2-4,7,10,13-14,16-18,23H,5-6,8-9,11-12,15H2,1H3,(H,31,32)/t16-,23-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 462.51 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118301932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).