4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

C23H23F6N3O — CID 86644667

IUPAC4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCOCCN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C23H23F6N3O/c1-33-11-10-31-9-8-19(15-31)32(14-17-4-2-3-5-20(17)22(24,25)26)18-7-6-16(13-30)21(12-18)23(27,28)29/h2-7,12,19H,8-11,14-15H2,1H3/t19-/m0/s1
InChIKeyPKXPSGAPKROELD-IBGZPJMESA-N
MW471.45 g/mol
LogP5.32
Rot. Bonds7

About 4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 86644667) has the molecular formula C23H23F6N3O and a molecular weight of 471.45 g/mol. Its IUPAC name is 4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID86644667
Molecular FormulaC23H23F6N3O
Molecular Weight471.45 g/mol
Exact Mass471.17
IUPAC Name4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCOCCN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C23H23F6N3O/c1-33-11-10-31-9-8-19(15-31)32(14-17-4-2-3-5-20(17)22(24,25)26)18-7-6-16(13-30)21(12-18)23(27,28)29/h2-7,12,19H,8-11,14-15H2,1H3/t19-/m0/s1
InChIKeyPKXPSGAPKROELD-IBGZPJMESA-N
XLogP5.32
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 86644667) is 4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is COCCN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PKXPSGAPKROELD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23F6N3O/c1-33-11-10-31-9-8-19(15-31)32(14-17-4-2-3-5-20(17)22(24,25)26)18-7-6-16(13-30)21(12-18)23(27,28)29/h2-7,12,19H,8-11,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 471.45 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86644667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).