(2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one

C21H27F2N5O3 — CID 136673727

IUPAC(2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one
SMILESCOc1cccc(O[C@H](C)C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4ncnc4N3)CC2)c1
InChIInChI=1S/C21H27F2N5O3/c1-13(31-16-5-3-4-15(10-16)30-2)20(29)27-8-6-14(7-9-27)17-11-18(19(22)23)28-21(26-17)24-12-25-28/h3-5,10,12-14,17-19H,6-9,11H2,1-2H3,(H,24,25,26)/t13-,17+,18-/m1/s1
InChIKeyHGJUNNVRMWPOJY-JEBQAFNWSA-N
MW435.48 g/mol
LogP2.98
Rot. Bonds6

About (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one

(2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one (PubChem CID 136673727) has the molecular formula C21H27F2N5O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one
PubChem CID136673727
Molecular FormulaC21H27F2N5O3
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC Name(2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one
SMILESCOc1cccc(O[C@H](C)C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4ncnc4N3)CC2)c1
InChIInChI=1S/C21H27F2N5O3/c1-13(31-16-5-3-4-15(10-16)30-2)20(29)27-8-6-14(7-9-27)17-11-18(19(22)23)28-21(26-17)24-12-25-28/h3-5,10,12-14,17-19H,6-9,11H2,1-2H3,(H,24,25,26)/t13-,17+,18-/m1/s1
InChIKeyHGJUNNVRMWPOJY-JEBQAFNWSA-N
XLogP2.98
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one with MolForge

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Related Compounds

1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,5-dimethylphenoxy)propan-1-one
CID 136766013
[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 136886441
cyclopropyl-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136891058
cyclopropyl-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136891057
2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136760993
cyclohexyl-[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136761004
[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone
CID 136766003
1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 136821170
1-[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 136761015
(2S)-2-(3-methoxyphenoxy)-1-morpholin-4-ylpropan-1-one
CID 92679202
(2R)-1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one
CID 136860949
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one?
The IUPAC name of (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one (CID 136673727) is (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one?
The canonical SMILES for (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one is COc1cccc(O[C@H](C)C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4ncnc4N3)CC2)c1.
What is the InChIKey of (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one?
The InChIKey is HGJUNNVRMWPOJY-JEBQAFNWSA-N. The full InChI is InChI=1S/C21H27F2N5O3/c1-13(31-16-5-3-4-15(10-16)30-2)20(29)27-8-6-14(7-9-27)17-11-18(19(22)23)28-21(26-17)24-12-25-28/h3-5,10,12-14,17-19H,6-9,11H2,1-2H3,(H,24,25,26)/t13-,17+,18-/m1/s1.
What are the key properties of (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one?
(2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one has a molecular weight of 435.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one is sourced from PubChem (CID 136673727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).