5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C19H20F3N5O — CID 110233954

IUPAC5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(CN2CCCC(c3cc(C(F)(F)F)n4ncnc4n3)C2)c1
InChIInChI=1S/C19H20F3N5O/c1-28-15-6-2-4-13(8-15)10-26-7-3-5-14(11-26)16-9-17(19(20,21)22)27-18(25-16)23-12-24-27/h2,4,6,8-9,12,14H,3,5,7,10-11H2,1H3
InChIKeyCOAYCCVUFLGWGO-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.53
Rot. Bonds4

About 5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 110233954) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID110233954
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(CN2CCCC(c3cc(C(F)(F)F)n4ncnc4n3)C2)c1
InChIInChI=1S/C19H20F3N5O/c1-28-15-6-2-4-13(8-15)10-26-7-3-5-14(11-26)16-9-17(19(20,21)22)27-18(25-16)23-12-24-27/h2,4,6,8-9,12,14H,3,5,7,10-11H2,1H3
InChIKeyCOAYCCVUFLGWGO-UHFFFAOYSA-N
XLogP3.53
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245256
5-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245298
5-(1-butylpiperidin-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245276
5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245286
5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220911
5-(3-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2055225
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92601256
(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
2-[(3-methoxyphenyl)methyl]-6-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 95809167
2-[(3-methoxyphenyl)methyl]-6-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyridine
CID 95809205
7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92580343

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 110233954) is 5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(CN2CCCC(c3cc(C(F)(F)F)n4ncnc4n3)C2)c1.
What is the InChIKey of 5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is COAYCCVUFLGWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-28-15-6-2-4-13(8-15)10-26-7-3-5-14(11-26)16-9-17(19(20,21)22)27-18(25-16)23-12-24-27/h2,4,6,8-9,12,14H,3,5,7,10-11H2,1H3.
What are the key properties of 5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 391.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 110233954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).