(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid

C24H22F7NO4 — CID 87488911

IUPAC(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid
SMILESC[C@@H](O[C@@H]1OC[C@@H]2CN(C(=O)O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F7NO4/c1-12(14-6-16(23(26,27)28)8-17(7-14)24(29,30)31)36-21-20(13-2-4-18(25)5-3-13)19-10-32(22(33)34)9-15(19)11-35-21/h2-8,12,15,19-21H,9-11H2,1H3,(H,33,34)/t12-,15+,19-,20+,21+/m1/s1
InChIKeyGHCRFGPXYYIEGH-DJBGBVRJSA-N
MW521.43 g/mol
LogP6.31
Rot. Bonds4

About (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid

(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid (PubChem CID 87488911) has the molecular formula C24H22F7NO4 and a molecular weight of 521.43 g/mol. Its IUPAC name is (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid
PubChem CID87488911
Molecular FormulaC24H22F7NO4
Molecular Weight521.43 g/mol
Exact Mass521.14
IUPAC Name(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid
SMILESC[C@@H](O[C@@H]1OC[C@@H]2CN(C(=O)O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F7NO4/c1-12(14-6-16(23(26,27)28)8-17(7-14)24(29,30)31)36-21-20(13-2-4-18(25)5-3-13)19-10-32(22(33)34)9-15(19)11-35-21/h2-8,12,15,19-21H,9-11H2,1H3,(H,33,34)/t12-,15+,19-,20+,21+/m1/s1
InChIKeyGHCRFGPXYYIEGH-DJBGBVRJSA-N
XLogP6.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid (CID 87488911) is (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid is C[C@@H](O[C@@H]1OC[C@@H]2CN(C(=O)O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid?
The InChIKey is GHCRFGPXYYIEGH-DJBGBVRJSA-N. The full InChI is InChI=1S/C24H22F7NO4/c1-12(14-6-16(23(26,27)28)8-17(7-14)24(29,30)31)36-21-20(13-2-4-18(25)5-3-13)19-10-32(22(33)34)9-15(19)11-35-21/h2-8,12,15,19-21H,9-11H2,1H3,(H,33,34)/t12-,15+,19-,20+,21+/m1/s1.
What are the key properties of (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid?
(3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid has a molecular weight of 521.43 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 87488911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).