2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile

C20H17ClF3N3O — CID 59516185

IUPAC2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
SMILESCCN1C[C@@H](N(Cc2cc(F)cc(F)c2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C20H17ClF3N3O/c1-2-26-11-16(8-19(26)28)27(15-4-3-12(9-25)17(21)7-15)10-13-5-14(22)6-18(23)20(13)24/h3-7,16H,2,8,10-11H2,1H3/t16-/m0/s1
InChIKeyBMELTLLCWMAQQQ-INIZCTEOSA-N
MW407.82 g/mol
LogP4.26
Rot. Bonds5

About 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile (PubChem CID 59516185) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
PubChem CID59516185
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
SMILESCCN1C[C@@H](N(Cc2cc(F)cc(F)c2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C20H17ClF3N3O/c1-2-26-11-16(8-19(26)28)27(15-4-3-12(9-25)17(21)7-15)10-13-5-14(22)6-18(23)20(13)24/h3-7,16H,2,8,10-11H2,1H3/t16-/m0/s1
InChIKeyBMELTLLCWMAQQQ-INIZCTEOSA-N
XLogP4.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile (CID 59516185) is 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile is CCN1C[C@@H](N(Cc2cc(F)cc(F)c2F)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
The InChIKey is BMELTLLCWMAQQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c1-2-26-11-16(8-19(26)28)27(15-4-3-12(9-25)17(21)7-15)10-13-5-14(22)6-18(23)20(13)24/h3-7,16H,2,8,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile has a molecular weight of 407.82 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 59516185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).