4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile

C33H29F4N5O — CID 71101226

IUPAC4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(NCc4ccc(F)cc4C(F)(F)F)cc(C(=O)N4CCCC4N4CCCC4)c3c2)cc1
InChIInChI=1S/C33H29F4N5O/c34-25-11-9-24(28(17-25)33(35,36)37)20-39-30-18-27(32(43)42-15-3-4-31(42)41-13-1-2-14-41)26-16-23(10-12-29(26)40-30)22-7-5-21(19-38)6-8-22/h5-12,16-18,31H,1-4,13-15,20H2,(H,39,40)
InChIKeyNRBCYOWHDJSJGF-UHFFFAOYSA-N
MW587.62 g/mol
LogP7.20
Rot. Bonds6

About 4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile

4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile (PubChem CID 71101226) has the molecular formula C33H29F4N5O and a molecular weight of 587.62 g/mol. Its IUPAC name is 4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile
PubChem CID71101226
Molecular FormulaC33H29F4N5O
Molecular Weight587.62 g/mol
Exact Mass587.23
IUPAC Name4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(NCc4ccc(F)cc4C(F)(F)F)cc(C(=O)N4CCCC4N4CCCC4)c3c2)cc1
InChIInChI=1S/C33H29F4N5O/c34-25-11-9-24(28(17-25)33(35,36)37)20-39-30-18-27(32(43)42-15-3-4-31(42)41-13-1-2-14-41)26-16-23(10-12-29(26)40-30)22-7-5-21(19-38)6-8-22/h5-12,16-18,31H,1-4,13-15,20H2,(H,39,40)
InChIKeyNRBCYOWHDJSJGF-UHFFFAOYSA-N
XLogP7.20
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile?
The IUPAC name of 4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile (CID 71101226) is 4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile?
The canonical SMILES for 4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3nc(NCc4ccc(F)cc4C(F)(F)F)cc(C(=O)N4CCCC4N4CCCC4)c3c2)cc1.
What is the InChIKey of 4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile?
The InChIKey is NRBCYOWHDJSJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N5O/c34-25-11-9-24(28(17-25)33(35,36)37)20-39-30-18-27(32(43)42-15-3-4-31(42)41-13-1-2-14-41)26-16-23(10-12-29(26)40-30)22-7-5-21(19-38)6-8-22/h5-12,16-18,31H,1-4,13-15,20H2,(H,39,40).
What are the key properties of 4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile?
4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile has a molecular weight of 587.62 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-4-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)quinolin-6-yl]benzonitrile is sourced from PubChem (CID 71101226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).