[3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone

C31H33F3N4O — CID 57161066

IUPAC[3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCCCCC1CN(C(=O)c2cccc3ccccc23)CCN1Cc1nccn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H33F3N4O/c1-2-3-9-26-21-38(30(39)28-11-6-8-24-7-4-5-10-27(24)28)19-18-36(26)22-29-35-16-17-37(29)20-23-12-14-25(15-13-23)31(32,33)34/h4-8,10-17,26H,2-3,9,18-22H2,1H3
InChIKeyDRHWYWIYKKSAMU-UHFFFAOYSA-N
MW534.63 g/mol
LogP6.62
Rot. Bonds8

About [3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone

[3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 57161066) has the molecular formula C31H33F3N4O and a molecular weight of 534.63 g/mol. Its IUPAC name is [3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
PubChem CID57161066
Molecular FormulaC31H33F3N4O
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name[3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCCCCC1CN(C(=O)c2cccc3ccccc23)CCN1Cc1nccn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H33F3N4O/c1-2-3-9-26-21-38(30(39)28-11-6-8-24-7-4-5-10-27(24)28)19-18-36(26)22-29-35-16-17-37(29)20-23-12-14-25(15-13-23)31(32,33)34/h4-8,10-17,26H,2-3,9,18-22H2,1H3
InChIKeyDRHWYWIYKKSAMU-UHFFFAOYSA-N
XLogP6.62
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone (CID 57161066) is [3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone is CCCCC1CN(C(=O)c2cccc3ccccc23)CCN1Cc1nccn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is DRHWYWIYKKSAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O/c1-2-3-9-26-21-38(30(39)28-11-6-8-24-7-4-5-10-27(24)28)19-18-36(26)22-29-35-16-17-37(29)20-23-12-14-25(15-13-23)31(32,33)34/h4-8,10-17,26H,2-3,9,18-22H2,1H3.
What are the key properties of [3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone?
[3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 534.63 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 57161066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).