N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine

C22H22F3N7O — CID 71556715

IUPACN-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine
SMILESCn1cc(CNC2CCN(c3ncc(-c4noc(C(F)(F)F)n4)cn3)CC2)c2ccccc21
InChIInChI=1S/C22H22F3N7O/c1-31-13-15(17-4-2-3-5-18(17)31)12-26-16-6-8-32(9-7-16)21-27-10-14(11-28-21)19-29-20(33-30-19)22(23,24)25/h2-5,10-11,13,16,26H,6-9,12H2,1H3
InChIKeyOBQBUEJMHFPEAG-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.80
Rot. Bonds5

About N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine

N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine (PubChem CID 71556715) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine
PubChem CID71556715
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC NameN-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine
SMILESCn1cc(CNC2CCN(c3ncc(-c4noc(C(F)(F)F)n4)cn3)CC2)c2ccccc21
InChIInChI=1S/C22H22F3N7O/c1-31-13-15(17-4-2-3-5-18(17)31)12-26-16-6-8-32(9-7-16)21-27-10-14(11-28-21)19-29-20(33-30-19)22(23,24)25/h2-5,10-11,13,16,26H,6-9,12H2,1H3
InChIKeyOBQBUEJMHFPEAG-UHFFFAOYSA-N
XLogP3.80
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine?
The IUPAC name of N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine (CID 71556715) is N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine.
What is the SMILES notation for N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine?
The canonical SMILES for N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine is Cn1cc(CNC2CCN(c3ncc(-c4noc(C(F)(F)F)n4)cn3)CC2)c2ccccc21.
What is the InChIKey of N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine?
The InChIKey is OBQBUEJMHFPEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-31-13-15(17-4-2-3-5-18(17)31)12-26-16-6-8-32(9-7-16)21-27-10-14(11-28-21)19-29-20(33-30-19)22(23,24)25/h2-5,10-11,13,16,26H,6-9,12H2,1H3.
What are the key properties of N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine?
N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine has a molecular weight of 457.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylindol-3-yl)methyl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-amine is sourced from PubChem (CID 71556715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).