(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid

C24H24F4O4 — CID 155071079

IUPAC(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)C(c1cccc(OC[C@H]2C[C@@H]2c2cc(OC(F)(F)F)ccc2F)c1)C1CC1
InChIInChI=1S/C24H24F4O4/c1-13(23(29)30)22(14-5-6-14)15-3-2-4-17(9-15)31-12-16-10-19(16)20-11-18(7-8-21(20)25)32-24(26,27)28/h2-4,7-9,11,13-14,16,19,22H,5-6,10,12H2,1H3,(H,29,30)/t13-,16+,19-,22?/m0/s1
InChIKeyPMHWMNZXNDTHNP-JNOFOSISSA-N
MW452.44 g/mol
LogP6.12
Rot. Bonds9

About (2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid

(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 155071079) has the molecular formula C24H24F4O4 and a molecular weight of 452.44 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID155071079
Molecular FormulaC24H24F4O4
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)C(c1cccc(OC[C@H]2C[C@@H]2c2cc(OC(F)(F)F)ccc2F)c1)C1CC1
InChIInChI=1S/C24H24F4O4/c1-13(23(29)30)22(14-5-6-14)15-3-2-4-17(9-15)31-12-16-10-19(16)20-11-18(7-8-21(20)25)32-24(26,27)28/h2-4,7-9,11,13-14,16,19,22H,5-6,10,12H2,1H3,(H,29,30)/t13-,16+,19-,22?/m0/s1
InChIKeyPMHWMNZXNDTHNP-JNOFOSISSA-N
XLogP6.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
CID 162617632
3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 123594613
(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methoxy]phenyl]propanoic acid
CID 122694590
methyl (2S,3R)-3-cyclopropyl-3-[3-[[(1R,2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)cyclopropyl]methoxy]phenyl]-2-methylpropanoate
CID 122697537
(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid
CID 118296164
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 155516498
(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301917
3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123199473
(2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301878
3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
CID 146225071
3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123445649
(2S,3R)-3-cyclopropyl-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118296116

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid (CID 155071079) is (2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid is C[C@H](C(=O)O)C(c1cccc(OC[C@H]2C[C@@H]2c2cc(OC(F)(F)F)ccc2F)c1)C1CC1.
What is the InChIKey of (2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is PMHWMNZXNDTHNP-JNOFOSISSA-N. The full InChI is InChI=1S/C24H24F4O4/c1-13(23(29)30)22(14-5-6-14)15-3-2-4-17(9-15)31-12-16-10-19(16)20-11-18(7-8-21(20)25)32-24(26,27)28/h2-4,7-9,11,13-14,16,19,22H,5-6,10,12H2,1H3,(H,29,30)/t13-,16+,19-,22?/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid?
(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 452.44 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155071079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).