1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine

C29H30F7N5O — CID 73295626

IUPAC1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCc1c(OC2CCN(c3ccc(C(F)(F)F)c(F)c3)CC2)ncnc1N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H30F7N5O/c1-18-26(41-12-8-21(9-13-41)39-20-4-2-19(3-5-20)28(31,32)33)37-17-38-27(18)42-23-10-14-40(15-11-23)22-6-7-24(25(30)16-22)29(34,35)36/h2-7,16-17,21,23,39H,8-15H2,1H3
InChIKeyKBOUPVSUCUUMBG-UHFFFAOYSA-N
MW597.58 g/mol
LogP7.09
Rot. Bonds6

About 1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine

1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 73295626) has the molecular formula C29H30F7N5O and a molecular weight of 597.58 g/mol. Its IUPAC name is 1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID73295626
Molecular FormulaC29H30F7N5O
Molecular Weight597.58 g/mol
Exact Mass597.23
IUPAC Name1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCc1c(OC2CCN(c3ccc(C(F)(F)F)c(F)c3)CC2)ncnc1N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H30F7N5O/c1-18-26(41-12-8-21(9-13-41)39-20-4-2-19(3-5-20)28(31,32)33)37-17-38-27(18)42-23-10-14-40(15-11-23)22-6-7-24(25(30)16-22)29(34,35)36/h2-7,16-17,21,23,39H,8-15H2,1H3
InChIKeyKBOUPVSUCUUMBG-UHFFFAOYSA-N
XLogP7.09
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.58
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine (CID 73295626) is 1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine is Cc1c(OC2CCN(c3ccc(C(F)(F)F)c(F)c3)CC2)ncnc1N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is KBOUPVSUCUUMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F7N5O/c1-18-26(41-12-8-21(9-13-41)39-20-4-2-19(3-5-20)28(31,32)33)37-17-38-27(18)42-23-10-14-40(15-11-23)22-6-7-24(25(30)16-22)29(34,35)36/h2-7,16-17,21,23,39H,8-15H2,1H3.
What are the key properties of 1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 597.58 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 73295626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).