(3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid

C28H29F6NO3 — CID 118301905

IUPAC(3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C[C@H](c1cccc(OC2CC3CN(Cc4cc(C(F)(F)F)ccc4C(F)(F)F)CC3C2)c1)C1CC1
InChIInChI=1S/C28H29F6NO3/c29-27(30,31)21-6-7-25(28(32,33)34)20(8-21)15-35-13-18-10-23(11-19(18)14-35)38-22-3-1-2-17(9-22)24(12-26(36)37)16-4-5-16/h1-3,6-9,16,18-19,23-24H,4-5,10-15H2,(H,36,37)/t18?,19?,23?,24-/m0/s1
InChIKeyRSGMVFCYYPLYMF-SPRQQXBQSA-N
MW541.53 g/mol
LogP6.98
Rot. Bonds8

About (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118301905) has the molecular formula C28H29F6NO3 and a molecular weight of 541.53 g/mol. Its IUPAC name is (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID118301905
Molecular FormulaC28H29F6NO3
Molecular Weight541.53 g/mol
Exact Mass541.21
IUPAC Name(3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C[C@H](c1cccc(OC2CC3CN(Cc4cc(C(F)(F)F)ccc4C(F)(F)F)CC3C2)c1)C1CC1
InChIInChI=1S/C28H29F6NO3/c29-27(30,31)21-6-7-25(28(32,33)34)20(8-21)15-35-13-18-10-23(11-19(18)14-35)38-22-3-1-2-17(9-22)24(12-26(36)37)16-4-5-16/h1-3,6-9,16,18-19,23-24H,4-5,10-15H2,(H,36,37)/t18?,19?,23?,24-/m0/s1
InChIKeyRSGMVFCYYPLYMF-SPRQQXBQSA-N
XLogP6.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid (CID 118301905) is (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid is O=C(O)C[C@H](c1cccc(OC2CC3CN(Cc4cc(C(F)(F)F)ccc4C(F)(F)F)CC3C2)c1)C1CC1.
What is the InChIKey of (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is RSGMVFCYYPLYMF-SPRQQXBQSA-N. The full InChI is InChI=1S/C28H29F6NO3/c29-27(30,31)21-6-7-25(28(32,33)34)20(8-21)15-35-13-18-10-23(11-19(18)14-35)38-22-3-1-2-17(9-22)24(12-26(36)37)16-4-5-16/h1-3,6-9,16,18-19,23-24H,4-5,10-15H2,(H,36,37)/t18?,19?,23?,24-/m0/s1.
What are the key properties of (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 541.53 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[2-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118301905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).