(5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C21H28F3N5O2 — CID 136761074

IUPAC(5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1cc(CN2CCCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)ccc1OC
InChIInChI=1S/C21H28F3N5O2/c1-3-31-18-9-14(6-7-17(18)30-2)11-28-8-4-5-15(12-28)16-10-19(21(22,23)24)29-20(27-16)25-13-26-29/h6-7,9,13,15-16,19H,3-5,8,10-12H2,1-2H3,(H,25,26,27)/t15?,16-,19+/m0/s1
InChIKeyPOJORGPZLBIGKC-UDGGGLCFSA-N
MW439.48 g/mol
LogP3.89
Rot. Bonds6

About (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136761074) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136761074
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC Name(5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1cc(CN2CCCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)ccc1OC
InChIInChI=1S/C21H28F3N5O2/c1-3-31-18-9-14(6-7-17(18)30-2)11-28-8-4-5-15(12-28)16-10-19(21(22,23)24)29-20(27-16)25-13-26-29/h6-7,9,13,15-16,19H,3-5,8,10-12H2,1-2H3,(H,25,26,27)/t15?,16-,19+/m0/s1
InChIKeyPOJORGPZLBIGKC-UDGGGLCFSA-N
XLogP3.89
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

(5S,7R)-7-(difluoromethyl)-5-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135963716
2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 136673665
1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
CID 45173407
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937270
2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136735017
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
CID 136519607
(5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136850955
(5S,7R)-7-(difluoromethyl)-5-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136681907
(3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one
CID 136891673
4-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765807
(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937266

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136761074) is (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1cc(CN2CCCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)ccc1OC.
What is the InChIKey of (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is POJORGPZLBIGKC-UDGGGLCFSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-3-31-18-9-14(6-7-17(18)30-2)11-28-8-4-5-15(12-28)16-10-19(21(22,23)24)29-20(27-16)25-13-26-29/h6-7,9,13,15-16,19H,3-5,8,10-12H2,1-2H3,(H,25,26,27)/t15?,16-,19+/m0/s1.
What are the key properties of (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 439.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136761074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).