4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile

C31H29F3N4O2 — CID 142803329

IUPAC4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile
SMILESCC(=O)C(C)(C)Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)C2=NCC(c3ccc(C#N)cc3)=N2)cc1
InChIInChI=1S/C31H29F3N4O2/c1-21(39)30(2,3)40-27-14-8-22(9-15-27)16-17-38(20-24-6-12-26(13-7-24)31(32,33)34)29-36-19-28(37-29)25-10-4-23(18-35)5-11-25/h4-15H,16-17,19-20H2,1-3H3
InChIKeyICYFSSIIQNSGES-UHFFFAOYSA-N
MW546.59 g/mol
LogP6.23
Rot. Bonds9

About 4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile

4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile (PubChem CID 142803329) has the molecular formula C31H29F3N4O2 and a molecular weight of 546.59 g/mol. Its IUPAC name is 4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile
PubChem CID142803329
Molecular FormulaC31H29F3N4O2
Molecular Weight546.59 g/mol
Exact Mass546.22
IUPAC Name4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile
SMILESCC(=O)C(C)(C)Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)C2=NCC(c3ccc(C#N)cc3)=N2)cc1
InChIInChI=1S/C31H29F3N4O2/c1-21(39)30(2,3)40-27-14-8-22(9-15-27)16-17-38(20-24-6-12-26(13-7-24)31(32,33)34)29-36-19-28(37-29)25-10-4-23(18-35)5-11-25/h4-15H,16-17,19-20H2,1-3H3
InChIKeyICYFSSIIQNSGES-UHFFFAOYSA-N
XLogP6.23
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643205
2-methyl-2-[4-[2-[[5-[3-(trifluoromethyl)phenyl]-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]propanoic acid
CID 142803091
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643123
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643450
2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid
CID 162579057
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132
2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 162579076
4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101
N-[(4-cyanophenyl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134004257
ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid
CID 142923054
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643220

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile (CID 142803329) is 4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile is CC(=O)C(C)(C)Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)C2=NCC(c3ccc(C#N)cc3)=N2)cc1.
What is the InChIKey of 4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile?
The InChIKey is ICYFSSIIQNSGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O2/c1-21(39)30(2,3)40-27-14-8-22(9-15-27)16-17-38(20-24-6-12-26(13-7-24)31(32,33)34)29-36-19-28(37-29)25-10-4-23(18-35)5-11-25/h4-15H,16-17,19-20H2,1-3H3.
What are the key properties of 4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile?
4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile has a molecular weight of 546.59 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 142803329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).