2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile

C26H26ClF3N4 — CID 143480601

IUPAC2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile
SMILESN#Cc1ccc(CCC(Cc2ccccc2C(F)(F)F)C2CCN(Cc3ncc[nH]3)C2)cc1Cl
InChIInChI=1S/C26H26ClF3N4/c27-24-13-18(6-8-21(24)15-31)5-7-19(14-20-3-1-2-4-23(20)26(28,29)30)22-9-12-34(16-22)17-25-32-10-11-33-25/h1-4,6,8,10-11,13,19,22H,5,7,9,12,14,16-17H2,(H,32,33)
InChIKeyJINPRGDYDDAFPP-UHFFFAOYSA-N
MW486.97 g/mol
LogP6.27
Rot. Bonds8

About 2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile

2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile (PubChem CID 143480601) has the molecular formula C26H26ClF3N4 and a molecular weight of 486.97 g/mol. Its IUPAC name is 2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile
PubChem CID143480601
Molecular FormulaC26H26ClF3N4
Molecular Weight486.97 g/mol
Exact Mass486.18
IUPAC Name2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile
SMILESN#Cc1ccc(CCC(Cc2ccccc2C(F)(F)F)C2CCN(Cc3ncc[nH]3)C2)cc1Cl
InChIInChI=1S/C26H26ClF3N4/c27-24-13-18(6-8-21(24)15-31)5-7-19(14-20-3-1-2-4-23(20)26(28,29)30)22-9-12-34(16-22)17-25-32-10-11-33-25/h1-4,6,8,10-11,13,19,22H,5,7,9,12,14,16-17H2,(H,32,33)
InChIKeyJINPRGDYDDAFPP-UHFFFAOYSA-N
XLogP6.27
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.97
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-phenylphenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine
CID 132281902
4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 67058016
2-chloro-4-([(3S)-1-(1H-imidazol-2-ylmethyl)-3-pyrrolidinyl]{[2-(trifluoromethyl)phenyl]methyl}amino)benzonitrile
CID 68489276
2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole
CID 69120162
4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile
CID 70276541
4-[(4-chlorophenyl)-(1H-imidazol-2-yl)methyl]-2-fluorobenzonitrile
CID 70283724
2-[(2-chloro-6-fluorophenyl)-(cyclohexen-1-yl)methyl]-1H-imidazole
CID 70390406
2-[[4-chloro-2-(2-fluorophenyl)phenyl]methyl]-1H-imidazole
CID 91240254
2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole;2-[(2,6-diethylphenyl)methyl]-1H-imidazole;2-[(2,3,5,6-tetramethylphenyl)methyl]-1H-imidazole
CID 160771412
2-[(3-chloro-4-fluorophenyl)-(3,4-difluorophenyl)methyl]-1H-imidazole
CID 176396833
2-[bis(3-chloro-4-fluorophenyl)methyl]-1H-imidazole
CID 176396911
2-[bis(3-chloro-4-fluorophenyl)methyl]-5-chloro-1H-imidazole
CID 176397069

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile?
The IUPAC name of 2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile (CID 143480601) is 2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile is N#Cc1ccc(CCC(Cc2ccccc2C(F)(F)F)C2CCN(Cc3ncc[nH]3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile?
The InChIKey is JINPRGDYDDAFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4/c27-24-13-18(6-8-21(24)15-31)5-7-19(14-20-3-1-2-4-23(20)26(28,29)30)22-9-12-34(16-22)17-25-32-10-11-33-25/h1-4,6,8,10-11,13,19,22H,5,7,9,12,14,16-17H2,(H,32,33).
What are the key properties of 2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile?
2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile has a molecular weight of 486.97 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-4-[2-(trifluoromethyl)phenyl]butyl]benzonitrile is sourced from PubChem (CID 143480601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).