7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C21H25F2N5O — CID 92580343

IUPAC7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)Oc1ccc(CN2CCC[C@H](c3cc(C(F)F)n4ncnc4n3)C2)cc1
InChIInChI=1S/C21H25F2N5O/c1-14(2)29-17-7-5-15(6-8-17)11-27-9-3-4-16(12-27)18-10-19(20(22)23)28-21(26-18)24-13-25-28/h5-8,10,13-14,16,20H,3-4,9,11-12H2,1-2H3/t16-/m0/s1
InChIKeyAMJFQYYXKJCSKK-INIZCTEOSA-N
MW401.46 g/mol
LogP4.23
Rot. Bonds6

About 7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 92580343) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID92580343
Molecular FormulaC21H25F2N5O
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)Oc1ccc(CN2CCC[C@H](c3cc(C(F)F)n4ncnc4n3)C2)cc1
InChIInChI=1S/C21H25F2N5O/c1-14(2)29-17-7-5-15(6-8-17)11-27-9-3-4-16(12-27)18-10-19(20(22)23)28-21(26-18)24-13-25-28/h5-8,10,13-14,16,20H,3-4,9,11-12H2,1-2H3/t16-/m0/s1
InChIKeyAMJFQYYXKJCSKK-INIZCTEOSA-N
XLogP4.23
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(difluoromethyl)-5-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92601814
5-[1-(cyclohexylmethyl)piperidin-3-yl]-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110235268
1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 95854955
5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245256
1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 95854951
5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110233954
[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110235256
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
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 110235317
5-methyl-7-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471149
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
7-[(3R)-1-[(4-bromophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118479679

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 92580343) is 7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)Oc1ccc(CN2CCC[C@H](c3cc(C(F)F)n4ncnc4n3)C2)cc1.
What is the InChIKey of 7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is AMJFQYYXKJCSKK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25F2N5O/c1-14(2)29-17-7-5-15(6-8-17)11-27-9-3-4-16(12-27)18-10-19(20(22)23)28-21(26-18)24-13-25-28/h5-8,10,13-14,16,20H,3-4,9,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 401.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 92580343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).