2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile

C21H21ClF3N3 — CID 143480743

IUPAC2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile
SMILESCN1CCC(N(CC2=CCC=CC=C2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H21ClF3N3/c1-27-10-9-18(14-27)28(17-8-7-15(12-26)20(22)11-17)13-16-5-3-2-4-6-19(16)21(23,24)25/h2,4-8,11,18H,3,9-10,13-14H2,1H3
InChIKeyLLUCBXZBTJOUDI-UHFFFAOYSA-N
MW407.87 g/mol
LogP5.10
Rot. Bonds4

About 2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile

2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile (PubChem CID 143480743) has the molecular formula C21H21ClF3N3 and a molecular weight of 407.87 g/mol. Its IUPAC name is 2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile
PubChem CID143480743
Molecular FormulaC21H21ClF3N3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile
SMILESCN1CCC(N(CC2=CCC=CC=C2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H21ClF3N3/c1-27-10-9-18(14-27)28(17-8-7-15(12-26)20(22)11-17)13-16-5-3-2-4-6-19(16)21(23,24)25/h2,4-8,11,18H,3,9-10,13-14H2,1H3
InChIKeyLLUCBXZBTJOUDI-UHFFFAOYSA-N
XLogP5.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.87
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 71187643
2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
CID 143704263
2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 143704502
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile
CID 59454652
2-chloro-4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 46224644
3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
CID 89042062
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
CID 143480526
3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
CID 59454865
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63274111

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile (CID 143480743) is 2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile is CN1CCC(N(CC2=CCC=CC=C2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile?
The InChIKey is LLUCBXZBTJOUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3/c1-27-10-9-18(14-27)28(17-8-7-15(12-26)20(22)11-17)13-16-5-3-2-4-6-19(16)21(23,24)25/h2,4-8,11,18H,3,9-10,13-14H2,1H3.
What are the key properties of 2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile?
2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile has a molecular weight of 407.87 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile is sourced from PubChem (CID 143480743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).