(4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine

C28H25F6NO — CID 10983978

IUPAC(4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine
SMILESFC(F)(F)c1cc(COC[C@@]23CCCN[C@]2(c2ccccc2)c2ccccc2C3)cc(C(F)(F)F)c1
InChIInChI=1S/C28H25F6NO/c29-27(30,31)22-13-19(14-23(15-22)28(32,33)34)17-36-18-25-11-6-12-35-26(25,21-8-2-1-3-9-21)24-10-5-4-7-20(24)16-25/h1-5,7-10,13-15,35H,6,11-12,16-18H2/t25-,26+/m0/s1
InChIKeyCCJIPTFSTCUGKW-IZZNHLLZSA-N
MW505.50 g/mol
LogP7.11
Rot. Bonds5

About (4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine

(4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine (PubChem CID 10983978) has the molecular formula C28H25F6NO and a molecular weight of 505.50 g/mol. Its IUPAC name is (4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine.

Molecular Properties

Compound Name(4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine
PubChem CID10983978
Molecular FormulaC28H25F6NO
Molecular Weight505.50 g/mol
Exact Mass505.18
IUPAC Name(4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine
SMILESFC(F)(F)c1cc(COC[C@@]23CCCN[C@]2(c2ccccc2)c2ccccc2C3)cc(C(F)(F)F)c1
InChIInChI=1S/C28H25F6NO/c29-27(30,31)22-13-19(14-23(15-22)28(32,33)34)17-36-18-25-11-6-12-35-26(25,21-8-2-1-3-9-21)24-10-5-4-7-20(24)16-25/h1-5,7-10,13-15,35H,6,11-12,16-18H2/t25-,26+/m0/s1
InChIKeyCCJIPTFSTCUGKW-IZZNHLLZSA-N
XLogP7.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine?
The IUPAC name of (4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine (CID 10983978) is (4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine.
What is the SMILES notation for (4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine?
The canonical SMILES for (4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine is FC(F)(F)c1cc(COC[C@@]23CCCN[C@]2(c2ccccc2)c2ccccc2C3)cc(C(F)(F)F)c1.
What is the InChIKey of (4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine?
The InChIKey is CCJIPTFSTCUGKW-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H25F6NO/c29-27(30,31)22-13-19(14-23(15-22)28(32,33)34)17-36-18-25-11-6-12-35-26(25,21-8-2-1-3-9-21)24-10-5-4-7-20(24)16-25/h1-5,7-10,13-15,35H,6,11-12,16-18H2/t25-,26+/m0/s1.
What are the key properties of (4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine?
(4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine has a molecular weight of 505.50 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-4a-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-9b-phenyl-2,3,4,5-tetrahydro-1H-indeno[1,2-b]pyridine is sourced from PubChem (CID 10983978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).