(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

C18H22F3N5 — CID 136681907

IUPAC(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
SMILESFc1ccccc1CN1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
InChIInChI=1S/C18H22F3N5/c19-14-6-2-1-4-12(14)9-25-7-3-5-13(10-25)15-8-16(17(20)21)26-18(24-15)22-11-23-26/h1-2,4,6,11,13,15-17H,3,5,7-10H2,(H,22,23,24)/t13-,15+,16-/m1/s1
InChIKeyJSVVPJGMTBTDQO-VNQPRFMTSA-N
MW365.40 g/mol
LogP3.32
Rot. Bonds4

About (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

(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 (PubChem CID 136681907) has the molecular formula C18H22F3N5 and a molecular weight of 365.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136681907
Molecular FormulaC18H22F3N5
Molecular Weight365.40 g/mol
Exact Mass365.18
IUPAC Name(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
SMILESFc1ccccc1CN1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
InChIInChI=1S/C18H22F3N5/c19-14-6-2-1-4-12(14)9-25-7-3-5-13(10-25)15-8-16(17(20)21)26-18(24-15)22-11-23-26/h1-2,4,6,11,13,15-17H,3,5,7-10H2,(H,22,23,24)/t13-,15+,16-/m1/s1
InChIKeyJSVVPJGMTBTDQO-VNQPRFMTSA-N
XLogP3.32
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccccc1CN1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1.
What is the InChIKey of (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?
The InChIKey is JSVVPJGMTBTDQO-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H22F3N5/c19-14-6-2-1-4-12(14)9-25-7-3-5-13(10-25)15-8-16(17(20)21)26-18(24-15)22-11-23-26/h1-2,4,6,11,13,15-17H,3,5,7-10H2,(H,22,23,24)/t13-,15+,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 365.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136681907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).