(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C27H29F6NO3 — CID 118301930

IUPAC(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCC1(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIInChI=1S/C27H29F6NO3/c1-25(16-37-21-4-2-3-18(12-21)22(13-24(35)36)17-5-6-17)9-10-34(15-25)14-19-11-20(26(28,29)30)7-8-23(19)27(31,32)33/h2-4,7-8,11-12,17,22H,5-6,9-10,13-16H2,1H3,(H,35,36)/t22-,25?/m0/s1
InChIKeyDCSOZWSDYPGCJD-XADRRFQNSA-N
MW529.52 g/mol
LogP6.98
Rot. Bonds9

About (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118301930) has the molecular formula C27H29F6NO3 and a molecular weight of 529.52 g/mol. Its IUPAC name is (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID118301930
Molecular FormulaC27H29F6NO3
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Name(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCC1(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIInChI=1S/C27H29F6NO3/c1-25(16-37-21-4-2-3-18(12-21)22(13-24(35)36)17-5-6-17)9-10-34(15-25)14-19-11-20(26(28,29)30)7-8-23(19)27(31,32)33/h2-4,7-8,11-12,17,22H,5-6,9-10,13-16H2,1H3,(H,35,36)/t22-,25?/m0/s1
InChIKeyDCSOZWSDYPGCJD-XADRRFQNSA-N
XLogP6.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118301930) is (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is CC1(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1.
What is the InChIKey of (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is DCSOZWSDYPGCJD-XADRRFQNSA-N. The full InChI is InChI=1S/C27H29F6NO3/c1-25(16-37-21-4-2-3-18(12-21)22(13-24(35)36)17-5-6-17)9-10-34(15-25)14-19-11-20(26(28,29)30)7-8-23(19)27(31,32)33/h2-4,7-8,11-12,17,22H,5-6,9-10,13-16H2,1H3,(H,35,36)/t22-,25?/m0/s1.
What are the key properties of (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 529.52 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118301930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).