[1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate

C29H29F3N4O3 — CID 70239656

IUPAC[1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCc1cccc(CC2(COC(=O)C(F)(F)F)CCN(C(=O)Cc3cncn3Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C29H29F3N4O3/c1-21-3-2-4-24(13-21)15-28(19-39-27(38)29(30,31)32)9-11-35(12-10-28)26(37)14-25-17-34-20-36(25)18-23-7-5-22(16-33)6-8-23/h2-8,13,17,20H,9-12,14-15,18-19H2,1H3
InChIKeyXKIVYCOEIINWDN-UHFFFAOYSA-N
MW538.57 g/mol
LogP4.61
Rot. Bonds8

About [1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate

[1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 70239656) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is [1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate
PubChem CID70239656
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name[1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCc1cccc(CC2(COC(=O)C(F)(F)F)CCN(C(=O)Cc3cncn3Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C29H29F3N4O3/c1-21-3-2-4-24(13-21)15-28(19-39-27(38)29(30,31)32)9-11-35(12-10-28)26(37)14-25-17-34-20-36(25)18-23-7-5-22(16-33)6-8-23/h2-8,13,17,20H,9-12,14-15,18-19H2,1H3
InChIKeyXKIVYCOEIINWDN-UHFFFAOYSA-N
XLogP4.61
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 21193284
4-[[5-[2-[4-(methoxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 54113299
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide
CID 21193195
methyl 1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carboxylate
CID 70203845
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
tert-butyl N-[(2S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-[(3-methylphenyl)methylamino]-3-oxopropyl]carbamate
CID 67759962
4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193443
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide
CID 70230844
4-[[5-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 142015752
4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350774
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 21193274
1-[3-[(4-cyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 21193204

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate (CID 70239656) is [1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate is Cc1cccc(CC2(COC(=O)C(F)(F)F)CCN(C(=O)Cc3cncn3Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of [1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is XKIVYCOEIINWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-21-3-2-4-24(13-21)15-28(19-39-27(38)29(30,31)32)9-11-35(12-10-28)26(37)14-25-17-34-20-36(25)18-23-7-5-22(16-33)6-8-23/h2-8,13,17,20H,9-12,14-15,18-19H2,1H3.
What are the key properties of [1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
[1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 538.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-[(3-methylphenyl)methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 70239656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).