(2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol

C25H33F3N2O2 — CID 26322303

IUPAC(2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol
SMILESCN(C[C@H](O)COc1cccc(CNCc2ccccc2C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C25H33F3N2O2/c1-30(21-10-3-2-4-11-21)17-22(31)18-32-23-12-7-8-19(14-23)15-29-16-20-9-5-6-13-24(20)25(26,27)28/h5-9,12-14,21-22,29,31H,2-4,10-11,15-18H2,1H3/t22-/m0/s1
InChIKeyOFESCQHQZIOSBH-QFIPXVFZSA-N
MW450.55 g/mol
LogP5.00
Rot. Bonds10

About (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol

(2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 26322303) has the molecular formula C25H33F3N2O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol
PubChem CID26322303
Molecular FormulaC25H33F3N2O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name(2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol
SMILESCN(C[C@H](O)COc1cccc(CNCc2ccccc2C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C25H33F3N2O2/c1-30(21-10-3-2-4-11-21)17-22(31)18-32-23-12-7-8-19(14-23)15-29-16-20-9-5-6-13-24(20)25(26,27)28/h5-9,12-14,21-22,29,31H,2-4,10-11,15-18H2,1H3/t22-/m0/s1
InChIKeyOFESCQHQZIOSBH-QFIPXVFZSA-N
XLogP5.00
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[3-(aminomethyl)phenoxy]-3-[cyclohexyl(methyl)amino]propan-2-ol
CID 43253511
1-[cyclohexyl(methyl)amino]-3-naphthalen-2-yloxypropan-2-ol
CID 2919622
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
1-[cyclohexyl(methyl)amino]-3-[2-[(quinolin-6-ylmethylamino)methyl]phenoxy]propan-2-ol
CID 45179199
1-[cyclohexyl(methyl)amino]-3-[3-[(4-ethylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45211246
3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
1-[cyclobutyl(methyl)amino]-3-naphthalen-2-yloxypropan-2-ol
CID 111488940
(2R)-1-[cyclohexyl(methyl)amino]-3-[3-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 97280507
(2S)-1-(dimethylamino)-3-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]propan-2-ol
CID 42147600
3-[4-[[3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]piperazin-1-yl]propanamide
CID 45239518
N-cyclohexyl-3-[[(3-methoxyphenyl)methylamino]methyl]-N-methylpyridin-2-amine
CID 42394037
(2S)-1-[cyclohexyl(methyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 8741472

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol (CID 26322303) is (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol is CN(C[C@H](O)COc1cccc(CNCc2ccccc2C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is OFESCQHQZIOSBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33F3N2O2/c1-30(21-10-3-2-4-11-21)17-22(31)18-32-23-12-7-8-19(14-23)15-29-16-20-9-5-6-13-24(20)25(26,27)28/h5-9,12-14,21-22,29,31H,2-4,10-11,15-18H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol?
(2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 450.55 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclohexyl(methyl)amino]-3-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 26322303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).