4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile

C22H23F3N2O2 — CID 60568162

IUPAC4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
SMILESCC(c1cccc(C(F)(F)F)c1)N(CC(O)COc1ccc(C#N)cc1)C1CC1
InChIInChI=1S/C22H23F3N2O2/c1-15(17-3-2-4-18(11-17)22(23,24)25)27(19-7-8-19)13-20(28)14-29-21-9-5-16(12-26)6-10-21/h2-6,9-11,15,19-20,28H,7-8,13-14H2,1H3
InChIKeyMKQLNLZQIVHUAJ-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.54
Rot. Bonds8

About 4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile

4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 60568162) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
PubChem CID60568162
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
SMILESCC(c1cccc(C(F)(F)F)c1)N(CC(O)COc1ccc(C#N)cc1)C1CC1
InChIInChI=1S/C22H23F3N2O2/c1-15(17-3-2-4-18(11-17)22(23,24)25)27(19-7-8-19)13-20(28)14-29-21-9-5-16(12-26)6-10-21/h2-6,9-11,15,19-20,28H,7-8,13-14H2,1H3
InChIKeyMKQLNLZQIVHUAJ-UHFFFAOYSA-N
XLogP4.54
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile
CID 111112420
4-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43213548
4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 32730119
3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-N-(methylcarbamoyl)acetamide
CID 60524200
N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide
CID 56525313
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile
CID 110906642
2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-N-(2-methylpropylcarbamoyl)acetamide
CID 55861033
1-[cyclopropyl(1-cyclopropylethyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 86993421
N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide
CID 52736270
N-tert-butyl-2-[[2-[cyclopropyl-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide
CID 52736272

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile (CID 60568162) is 4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile is CC(c1cccc(C(F)(F)F)c1)N(CC(O)COc1ccc(C#N)cc1)C1CC1.
What is the InChIKey of 4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is MKQLNLZQIVHUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-15(17-3-2-4-18(11-17)22(23,24)25)27(19-7-8-19)13-20(28)14-29-21-9-5-16(12-26)6-10-21/h2-6,9-11,15,19-20,28H,7-8,13-14H2,1H3.
What are the key properties of 4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile?
4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 404.43 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 60568162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).