(2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

C24H24ClF3O3 — CID 122697559

IUPAC(2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OC[C@H]2C[C@@H]2c2ccc(Cl)c(C(F)(F)F)c2)c1)C1CC1
InChIInChI=1S/C24H24ClF3O3/c1-13(23(29)30)22(14-5-6-14)16-3-2-4-18(9-16)31-12-17-10-19(17)15-7-8-21(25)20(11-15)24(26,27)28/h2-4,7-9,11,13-14,17,19,22H,5-6,10,12H2,1H3,(H,29,30)/t13-,17+,19+,22-/m0/s1
InChIKeyOOOIMSUXLZARJY-GNHDWYQJSA-N
MW452.90 g/mol
LogP6.76
Rot. Bonds8

About (2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 122697559) has the molecular formula C24H24ClF3O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is (2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID122697559
Molecular FormulaC24H24ClF3O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name(2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OC[C@H]2C[C@@H]2c2ccc(Cl)c(C(F)(F)F)c2)c1)C1CC1
InChIInChI=1S/C24H24ClF3O3/c1-13(23(29)30)22(14-5-6-14)16-3-2-4-18(9-16)31-12-17-10-19(17)15-7-8-21(25)20(11-15)24(26,27)28/h2-4,7-9,11,13-14,17,19,22H,5-6,10,12H2,1H3,(H,29,30)/t13-,17+,19+,22-/m0/s1
InChIKeyOOOIMSUXLZARJY-GNHDWYQJSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.90
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (CID 122697559) is (2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1cccc(OC[C@H]2C[C@@H]2c2ccc(Cl)c(C(F)(F)F)c2)c1)C1CC1.
What is the InChIKey of (2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is OOOIMSUXLZARJY-GNHDWYQJSA-N. The full InChI is InChI=1S/C24H24ClF3O3/c1-13(23(29)30)22(14-5-6-14)16-3-2-4-18(9-16)31-12-17-10-19(17)15-7-8-21(25)20(11-15)24(26,27)28/h2-4,7-9,11,13-14,17,19,22H,5-6,10,12H2,1H3,(H,29,30)/t13-,17+,19+,22-/m0/s1.
What are the key properties of (2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 452.90 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[3-[[(1S,2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 122697559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).