(4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

C21H19F3N6O2 — CID 110233976

IUPAC(4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCOc1cccc2[nH]c(C(=O)N3CCCC(c4cc(C(F)(F)F)n5ncnc5n4)C3)cc12
InChIInChI=1S/C21H19F3N6O2/c1-32-17-6-2-5-14-13(17)8-16(27-14)19(31)29-7-3-4-12(10-29)15-9-18(21(22,23)24)30-20(28-15)25-11-26-30/h2,5-6,8-9,11-12,27H,3-4,7,10H2,1H3
InChIKeyROXNLFNVYJOIJZ-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.65
Rot. Bonds3

About (4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

(4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 110233976) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is (4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
PubChem CID110233976
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name(4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCOc1cccc2[nH]c(C(=O)N3CCCC(c4cc(C(F)(F)F)n5ncnc5n4)C3)cc12
InChIInChI=1S/C21H19F3N6O2/c1-32-17-6-2-5-14-13(17)8-16(27-14)19(31)29-7-3-4-12(10-29)15-9-18(21(22,23)24)30-20(28-15)25-11-26-30/h2,5-6,8-9,11-12,27H,3-4,7,10H2,1H3
InChIKeyROXNLFNVYJOIJZ-UHFFFAOYSA-N
XLogP3.65
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 110235252
(4-methoxy-1H-indol-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 138496983
(5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110233960
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110233971
(4,5-dimethoxy-1H-indol-2-yl)-[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 46951326
5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110233954
[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 125013553
5-(1-butylpiperidin-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245276
1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95854952
[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110235256
5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245256
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 110235313

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 110233976) is (4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is COc1cccc2[nH]c(C(=O)N3CCCC(c4cc(C(F)(F)F)n5ncnc5n4)C3)cc12.
What is the InChIKey of (4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The InChIKey is ROXNLFNVYJOIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-32-17-6-2-5-14-13(17)8-16(27-14)19(31)29-7-3-4-12(10-29)15-9-18(21(22,23)24)30-20(28-15)25-11-26-30/h2,5-6,8-9,11-12,27H,3-4,7,10H2,1H3.
What are the key properties of (4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
(4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 444.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-1H-indol-2-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 110233976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).