(3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol

C24H26F6N2O2 — CID 15504688

IUPAC(3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol
SMILESC[C@]1(O)CN[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C24H26F6N2O2/c1-21(33)13-32-22(16-5-3-2-4-6-16,20-11-31-10-19(20)21)14-34-12-15-7-17(23(25,26)27)9-18(8-15)24(28,29)30/h2-9,19-20,31-33H,10-14H2,1H3/t19-,20+,21-,22+/m0/s1
InChIKeyQTANAPKICPTBCE-LNRXMEIDSA-N
MW488.47 g/mol
LogP4.33
Rot. Bonds5

About (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol

(3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol (PubChem CID 15504688) has the molecular formula C24H26F6N2O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol
PubChem CID15504688
Molecular FormulaC24H26F6N2O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Name(3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol
SMILESC[C@]1(O)CN[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C24H26F6N2O2/c1-21(33)13-32-22(16-5-3-2-4-6-16,20-11-31-10-19(20)21)14-34-12-15-7-17(23(25,26)27)9-18(8-15)24(28,29)30/h2-9,19-20,31-33H,10-14H2,1H3/t19-,20+,21-,22+/m0/s1
InChIKeyQTANAPKICPTBCE-LNRXMEIDSA-N
XLogP4.33
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol?
The IUPAC name of (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol (CID 15504688) is (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol.
What is the SMILES notation for (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol?
The canonical SMILES for (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol is C[C@]1(O)CN[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)[C@@H]2CNC[C@@H]21.
What is the InChIKey of (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol?
The InChIKey is QTANAPKICPTBCE-LNRXMEIDSA-N. The full InChI is InChI=1S/C24H26F6N2O2/c1-21(33)13-32-22(16-5-3-2-4-6-16,20-11-31-10-19(20)21)14-34-12-15-7-17(23(25,26)27)9-18(8-15)24(28,29)30/h2-9,19-20,31-33H,10-14H2,1H3/t19-,20+,21-,22+/m0/s1.
What are the key properties of (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol?
(3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol has a molecular weight of 488.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol is sourced from PubChem (CID 15504688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).