7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C19H20ClF4N5O — CID 70297987

IUPAC7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESNCC1(c2cc(Cl)ccc2F)CCC(N2CCn3c(nnc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C19H20ClF4N5O/c20-11-1-2-14(21)13(9-11)18(10-25)5-3-12(4-6-18)28-7-8-29-15(16(28)30)26-27-17(29)19(22,23)24/h1-2,9,12H,3-8,10,25H2
InChIKeyWZYZDTFBUVIQOB-UHFFFAOYSA-N
MW445.85 g/mol
LogP3.38
Rot. Bonds3

About 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 70297987) has the molecular formula C19H20ClF4N5O and a molecular weight of 445.85 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID70297987
Molecular FormulaC19H20ClF4N5O
Molecular Weight445.85 g/mol
Exact Mass445.13
IUPAC Name7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESNCC1(c2cc(Cl)ccc2F)CCC(N2CCn3c(nnc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C19H20ClF4N5O/c20-11-1-2-14(21)13(9-11)18(10-25)5-3-12(4-6-18)28-7-8-29-15(16(28)30)26-27-17(29)19(22,23)24/h1-2,9,12H,3-8,10,25H2
InChIKeyWZYZDTFBUVIQOB-UHFFFAOYSA-N
XLogP3.38
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 70297987) is 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is NCC1(c2cc(Cl)ccc2F)CCC(N2CCn3c(nnc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is WZYZDTFBUVIQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF4N5O/c20-11-1-2-14(21)13(9-11)18(10-25)5-3-12(4-6-18)28-7-8-29-15(16(28)30)26-27-17(29)19(22,23)24/h1-2,9,12H,3-8,10,25H2.
What are the key properties of 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 445.85 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-4-(5-chloro-2-fluorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 70297987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).