(4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone

C28H31F6N7O — CID 11635706

IUPAC(4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone
SMILESCC(C)N1CCN(C(=O)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H31F6N7O/c1-18(2)38-10-14-40(15-11-38)25(42)23-22(19-5-7-20(8-6-19)27(29,30)31)36-26(37-23)41-16-12-39(13-17-41)24-21(28(32,33)34)4-3-9-35-24/h3-9,18H,10-17H2,1-2H3,(H,36,37)
InChIKeyJSDJLJREZXCISB-UHFFFAOYSA-N
MW595.59 g/mol
LogP5.00
Rot. Bonds5

About (4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone

(4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone (PubChem CID 11635706) has the molecular formula C28H31F6N7O and a molecular weight of 595.59 g/mol. Its IUPAC name is (4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone
PubChem CID11635706
Molecular FormulaC28H31F6N7O
Molecular Weight595.59 g/mol
Exact Mass595.25
IUPAC Name(4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone
SMILESCC(C)N1CCN(C(=O)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H31F6N7O/c1-18(2)38-10-14-40(15-11-38)25(42)23-22(19-5-7-20(8-6-19)27(29,30)31)36-26(37-23)41-16-12-39(13-17-41)24-21(28(32,33)34)4-3-9-35-24/h3-9,18H,10-17H2,1-2H3,(H,36,37)
InChIKeyJSDJLJREZXCISB-UHFFFAOYSA-N
XLogP5.00
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone?
The IUPAC name of (4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone (CID 11635706) is (4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone.
What is the SMILES notation for (4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone?
The canonical SMILES for (4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone is CC(C)N1CCN(C(=O)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone?
The InChIKey is JSDJLJREZXCISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N7O/c1-18(2)38-10-14-40(15-11-38)25(42)23-22(19-5-7-20(8-6-19)27(29,30)31)36-26(37-23)41-16-12-39(13-17-41)24-21(28(32,33)34)4-3-9-35-24/h3-9,18H,10-17H2,1-2H3,(H,36,37).
What are the key properties of (4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone?
(4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone has a molecular weight of 595.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazol-5-yl]methanone is sourced from PubChem (CID 11635706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).