2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile

C18H17ClF3N3O — CID 59454822

IUPAC2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile
SMILESCN1CC[C@H](N(Cc2coc(C(F)(F)F)c2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C18H17ClF3N3O/c1-24-5-4-15(10-24)25(14-3-2-13(8-23)16(19)7-14)9-12-6-17(26-11-12)18(20,21)22/h2-3,6-7,11,15H,4-5,9-10H2,1H3/t15-/m0/s1
InChIKeyCECHYDOHXFMTIX-HNNXBMFYSA-N
MW383.80 g/mol
LogP4.53
Rot. Bonds4

About 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile (PubChem CID 59454822) has the molecular formula C18H17ClF3N3O and a molecular weight of 383.80 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile
PubChem CID59454822
Molecular FormulaC18H17ClF3N3O
Molecular Weight383.80 g/mol
Exact Mass383.10
IUPAC Name2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile
SMILESCN1CC[C@H](N(Cc2coc(C(F)(F)F)c2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C18H17ClF3N3O/c1-24-5-4-15(10-24)25(14-3-2-13(8-23)16(19)7-14)9-12-6-17(26-11-12)18(20,21)22/h2-3,6-7,11,15H,4-5,9-10H2,1H3/t15-/m0/s1
InChIKeyCECHYDOHXFMTIX-HNNXBMFYSA-N
XLogP4.53
TPSA43.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile (CID 59454822) is 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile is CN1CC[C@H](N(Cc2coc(C(F)(F)F)c2)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile?
The InChIKey is CECHYDOHXFMTIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O/c1-24-5-4-15(10-24)25(14-3-2-13(8-23)16(19)7-14)9-12-6-17(26-11-12)18(20,21)22/h2-3,6-7,11,15H,4-5,9-10H2,1H3/t15-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile has a molecular weight of 383.80 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-[[5-(trifluoromethyl)furan-3-yl]methyl]amino]benzonitrile is sourced from PubChem (CID 59454822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).