(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

C28H38F3N5O2 — CID 67259051

IUPAC(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCOc1cc(C(F)(F)F)ccc1CCN1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C
InChIInChI=1S/C28H38F3N5O2/c1-19-17-36(15-14-34(19)11-8-22-6-7-23(28(29,30)31)16-24(22)38-5)27(4)9-12-35(13-10-27)26(37)25-20(2)32-18-33-21(25)3/h6-7,16,18-19H,8-15,17H2,1-5H3
InChIKeyRRPAKMKYUISAOF-UHFFFAOYSA-N
MW533.64 g/mol
LogP4.36
Rot. Bonds6

About (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 67259051) has the molecular formula C28H38F3N5O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID67259051
Molecular FormulaC28H38F3N5O2
Molecular Weight533.64 g/mol
Exact Mass533.30
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCOc1cc(C(F)(F)F)ccc1CCN1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C
InChIInChI=1S/C28H38F3N5O2/c1-19-17-36(15-14-34(19)11-8-22-6-7-23(28(29,30)31)16-24(22)38-5)27(4)9-12-35(13-10-27)26(37)25-20(2)32-18-33-21(25)3/h6-7,16,18-19H,8-15,17H2,1-5H3
InChIKeyRRPAKMKYUISAOF-UHFFFAOYSA-N
XLogP4.36
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (CID 67259051) is (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is COc1cc(C(F)(F)F)ccc1CCN1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is RRPAKMKYUISAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N5O2/c1-19-17-36(15-14-34(19)11-8-22-6-7-23(28(29,30)31)16-24(22)38-5)27(4)9-12-35(13-10-27)26(37)25-20(2)32-18-33-21(25)3/h6-7,16,18-19H,8-15,17H2,1-5H3.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 533.64 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 67259051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).