(2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

C28H31F6NO3 — CID 118301933

IUPAC(2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OCC2CCN([C@@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C28H31F6NO3/c1-16(26(36)37)25(19-6-7-19)20-4-3-5-22(12-20)38-15-18-10-11-35(14-18)17(2)23-13-21(27(29,30)31)8-9-24(23)28(32,33)34/h3-5,8-9,12-13,16-19,25H,6-7,10-11,14-15H2,1-2H3,(H,36,37)/t16-,17-,18?,25-/m0/s1
InChIKeyWQKWNYMOQPWXRZ-DAIUFSSHSA-N
MW543.55 g/mol
LogP7.40
Rot. Bonds9

About (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 118301933) has the molecular formula C28H31F6NO3 and a molecular weight of 543.55 g/mol. Its IUPAC name is (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID118301933
Molecular FormulaC28H31F6NO3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name(2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OCC2CCN([C@@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C28H31F6NO3/c1-16(26(36)37)25(19-6-7-19)20-4-3-5-22(12-20)38-15-18-10-11-35(14-18)17(2)23-13-21(27(29,30)31)8-9-24(23)28(32,33)34/h3-5,8-9,12-13,16-19,25H,6-7,10-11,14-15H2,1-2H3,(H,36,37)/t16-,17-,18?,25-/m0/s1
InChIKeyWQKWNYMOQPWXRZ-DAIUFSSHSA-N
XLogP7.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (CID 118301933) is (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1cccc(OCC2CCN([C@@H](C)c3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1.
What is the InChIKey of (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is WQKWNYMOQPWXRZ-DAIUFSSHSA-N. The full InChI is InChI=1S/C28H31F6NO3/c1-16(26(36)37)25(19-6-7-19)20-4-3-5-22(12-20)38-15-18-10-11-35(14-18)17(2)23-13-21(27(29,30)31)8-9-24(23)28(32,33)34/h3-5,8-9,12-13,16-19,25H,6-7,10-11,14-15H2,1-2H3,(H,36,37)/t16-,17-,18?,25-/m0/s1.
What are the key properties of (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 543.55 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[3-[[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 118301933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).