(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C25H29F3N2O3 — CID 118301925

IUPAC(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OCC2CCN(c3cccc(C(F)(F)F)n3)CC2)c1)C1CC1
InChIInChI=1S/C25H29F3N2O3/c1-16(24(31)32)23(18-8-9-18)19-4-2-5-20(14-19)33-15-17-10-12-30(13-11-17)22-7-3-6-21(29-22)25(26,27)28/h2-7,14,16-18,23H,8-13,15H2,1H3,(H,31,32)/t16-,23-/m0/s1
InChIKeySXAFWBGSNJINPY-HJPURHCSSA-N
MW462.51 g/mol
LogP5.61
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 118301925) 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-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID118301925
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OCC2CCN(c3cccc(C(F)(F)F)n3)CC2)c1)C1CC1
InChIInChI=1S/C25H29F3N2O3/c1-16(24(31)32)23(18-8-9-18)19-4-2-5-20(14-19)33-15-17-10-12-30(13-11-17)22-7-3-6-21(29-22)25(26,27)28/h2-7,14,16-18,23H,8-13,15H2,1H3,(H,31,32)/t16-,23-/m0/s1
InChIKeySXAFWBGSNJINPY-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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Launch Full Analysis

Related Compounds

SB-273005
CID 9868426
(2-{4-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl}-cyclopropyl)acetic acid
CID 10132697
(S)-3-(2,3-Dihydro-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11165725
(2,2-Dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-phenyl}cyclopropyl)acetic acid
CID 22347519
(2-{3-Hydroxy-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl}-cyclopropyl)acetic acid
CID 22347593
(2-{3-Fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylamino)propoxy]-phenyl}cyclopropyl)acetic acid
CID 44423882
(3S)-3-[3-[(3S)-oxolan-3-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 130453989
(3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 130454058
(3S)-3-[3-[(3R)-oxolan-3-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 130454091
3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-phenyl}-butyric acid
CID 9953715
[2-(4-{2-[6-(Methylamino)pyridin-2-yl]ethoxy}phenyl)-cyclopropyl]acetic acid
CID 22319462
3-{2-[4-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]-cyclopropyl}propionic acid
CID 22347498

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 118301925) is (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(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-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is C[C@H](C(=O)O)[C@H](c1cccc(OCC2CCN(c3cccc(C(F)(F)F)n3)CC2)c1)C1CC1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is SXAFWBGSNJINPY-HJPURHCSSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-16(24(31)32)23(18-8-9-18)19-4-2-5-20(14-19)33-15-17-10-12-30(13-11-17)22-7-3-6-21(29-22)25(26,27)28/h2-7,14,16-18,23H,8-13,15H2,1H3,(H,31,32)/t16-,23-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(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-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118301925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).