(3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

C16H19F6N5O — CID 143959441

IUPAC(3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1CC(F)=C(F)CC1F
InChIInChI=1S/C16H19F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h8-10H,1-7,23H2/t8?,9-,10?/m1/s1
InChIKeyRCQRLXNEKQSUJB-HWOCKDDLSA-N
MW411.35 g/mol
LogP2.65
Rot. Bonds4

About (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

(3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 143959441) has the molecular formula C16H19F6N5O and a molecular weight of 411.35 g/mol. Its IUPAC name is (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID143959441
Molecular FormulaC16H19F6N5O
Molecular Weight411.35 g/mol
Exact Mass411.15
IUPAC Name(3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1CC(F)=C(F)CC1F
InChIInChI=1S/C16H19F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h8-10H,1-7,23H2/t8?,9-,10?/m1/s1
InChIKeyRCQRLXNEKQSUJB-HWOCKDDLSA-N
XLogP2.65
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 143959441) is (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1CC(F)=C(F)CC1F.
What is the InChIKey of (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is RCQRLXNEKQSUJB-HWOCKDDLSA-N. The full InChI is InChI=1S/C16H19F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h8-10H,1-7,23H2/t8?,9-,10?/m1/s1.
What are the key properties of (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
(3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 411.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 143959441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).