4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid

C30H31F4N7O2 — CID 89442898

IUPAC4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C30H31F4N7O2/c1-39(2)13-14-41-16-24(21-7-8-23(31)22(15-21)30(32,33)34)38-27(41)19-9-11-40(12-10-19)28-25(26(35)36-17-37-28)18-3-5-20(6-4-18)29(42)43/h3-8,15-17,19H,9-14H2,1-2H3,(H,42,43)(H2,35,36,37)
InChIKeyASWOCBCCZIYUHK-UHFFFAOYSA-N
MW597.62 g/mol
LogP5.39
Rot. Bonds8

About 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid

4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid (PubChem CID 89442898) has the molecular formula C30H31F4N7O2 and a molecular weight of 597.62 g/mol. Its IUPAC name is 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
PubChem CID89442898
Molecular FormulaC30H31F4N7O2
Molecular Weight597.62 g/mol
Exact Mass597.25
IUPAC Name4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C30H31F4N7O2/c1-39(2)13-14-41-16-24(21-7-8-23(31)22(15-21)30(32,33)34)38-27(41)19-9-11-40(12-10-19)28-25(26(35)36-17-37-28)18-3-5-20(6-4-18)29(42)43/h3-8,15-17,19H,9-14H2,1-2H3,(H,42,43)(H2,35,36,37)
InChIKeyASWOCBCCZIYUHK-UHFFFAOYSA-N
XLogP5.39
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid (CID 89442898) is 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid is CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid?
The InChIKey is ASWOCBCCZIYUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N7O2/c1-39(2)13-14-41-16-24(21-7-8-23(31)22(15-21)30(32,33)34)38-27(41)19-9-11-40(12-10-19)28-25(26(35)36-17-37-28)18-3-5-20(6-4-18)29(42)43/h3-8,15-17,19H,9-14H2,1-2H3,(H,42,43)(H2,35,36,37).
What are the key properties of 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid?
4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid has a molecular weight of 597.62 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 89442898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).