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

C22H22F3N7O — CID 71556719

IUPACN-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(CN2CCC(Nc3ncc(-c4noc(C(F)(F)F)n4)cn3)CC2)c2ccccc21
InChIInChI=1S/C22H22F3N7O/c1-31-12-15(17-4-2-3-5-18(17)31)13-32-8-6-16(7-9-32)28-21-26-10-14(11-27-21)19-29-20(33-30-19)22(23,24)25/h2-5,10-12,16H,6-9,13H2,1H3,(H,26,27,28)
InChIKeyPTNGCNDCTYZXHS-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.11
Rot. Bonds5

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

N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (PubChem CID 71556719) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
PubChem CID71556719
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC NameN-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(CN2CCC(Nc3ncc(-c4noc(C(F)(F)F)n4)cn3)CC2)c2ccccc21
InChIInChI=1S/C22H22F3N7O/c1-31-12-15(17-4-2-3-5-18(17)31)13-32-8-6-16(7-9-32)28-21-26-10-14(11-27-21)19-29-20(33-30-19)22(23,24)25/h2-5,10-12,16H,6-9,13H2,1H3,(H,26,27,28)
InChIKeyPTNGCNDCTYZXHS-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (CID 71556719) is N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is Cn1cc(CN2CCC(Nc3ncc(-c4noc(C(F)(F)F)n4)cn3)CC2)c2ccccc21.
What is the InChIKey of N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The InChIKey is PTNGCNDCTYZXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-31-12-15(17-4-2-3-5-18(17)31)13-32-8-6-16(7-9-32)28-21-26-10-14(11-27-21)19-29-20(33-30-19)22(23,24)25/h2-5,10-12,16H,6-9,13H2,1H3,(H,26,27,28).
What are the key properties of N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine has a molecular weight of 457.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 71556719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).