trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide

C18H21F3N6O2 — CID 25165030

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C18H21F3N6O2/c19-18(20,21)16-25-24-13-9-26(7-8-27(13)16)15(29)12-4-2-1-3-11(12)14(28)23-17(10-22)5-6-17/h11-12H,1-9H2,(H,23,28)/t11-,12-/m1/s1
InChIKeyZWGIKFVYYPLQGK-VXGBXAGGSA-N
MW410.40 g/mol
LogP1.62
Rot. Bonds3

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide (PubChem CID 25165030) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide
PubChem CID25165030
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C18H21F3N6O2/c19-18(20,21)16-25-24-13-9-26(7-8-27(13)16)15(29)12-4-2-1-3-11(12)14(28)23-17(10-22)5-6-17/h11-12H,1-9H2,(H,23,28)/t11-,12-/m1/s1
InChIKeyZWGIKFVYYPLQGK-VXGBXAGGSA-N
XLogP1.62
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide (CID 25165030) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is ZWGIKFVYYPLQGK-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c19-18(20,21)16-25-24-13-9-26(7-8-27(13)16)15(29)12-4-2-1-3-11(12)14(28)23-17(10-22)5-6-17/h11-12H,1-9H2,(H,23,28)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25165030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).