(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol

C25H27F6NO2 — CID 58754784

IUPAC(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC2(O)CCCN1C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO2/c1-17(18-12-20(24(26,27)28)14-21(13-18)25(29,30)31)34-16-23(19-6-3-2-4-7-19)10-9-22(33)8-5-11-32(23)15-22/h2-4,6-7,12-14,17,33H,5,8-11,15-16H2,1H3/t17-,22?,23-/m1/s1
InChIKeyBVELQCNNRZMOOW-NUQQNKIWSA-N
MW487.48 g/mol
LogP6.32
Rot. Bonds5

About (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol

(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol (PubChem CID 58754784) has the molecular formula C25H27F6NO2 and a molecular weight of 487.48 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol
PubChem CID58754784
Molecular FormulaC25H27F6NO2
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Name(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC2(O)CCCN1C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO2/c1-17(18-12-20(24(26,27)28)14-21(13-18)25(29,30)31)34-16-23(19-6-3-2-4-7-19)10-9-22(33)8-5-11-32(23)15-22/h2-4,6-7,12-14,17,33H,5,8-11,15-16H2,1H3/t17-,22?,23-/m1/s1
InChIKeyBVELQCNNRZMOOW-NUQQNKIWSA-N
XLogP6.32
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methylidene-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methanol
CID 143245533
(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol
CID 89279530
N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide
CID 162546918
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11641619
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one
CID 147696769
(11S)-11-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-11-phenyl-1,4-diazabicyclo[5.4.1]dodecan-5-one
CID 143245517
(3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
CID 15941490
(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(bromomethyl)-5-methyl-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine
CID 89180504
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11664506
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
CID 88895985
benzyl (5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
CID 91413202
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 58701975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol?
The IUPAC name of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol (CID 58754784) is (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol.
What is the SMILES notation for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol?
The canonical SMILES for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol is C[C@@H](OC[C@@]1(c2ccccc2)CCC2(O)CCCN1C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol?
The InChIKey is BVELQCNNRZMOOW-NUQQNKIWSA-N. The full InChI is InChI=1S/C25H27F6NO2/c1-17(18-12-20(24(26,27)28)14-21(13-18)25(29,30)31)34-16-23(19-6-3-2-4-7-19)10-9-22(33)8-5-11-32(23)15-22/h2-4,6-7,12-14,17,33H,5,8-11,15-16H2,1H3/t17-,22?,23-/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol?
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol has a molecular weight of 487.48 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.3.1]nonan-5-ol is sourced from PubChem (CID 58754784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).