tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

C21H27F6N5O3 — CID 126633076

IUPACtert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1C[C@H](F)C(F)=C[C@@H]1F
InChIInChI=1S/C21H27F6N5O3/c1-20(2,3)35-19(34)28-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32-16(10-31)29-30-18(32)21(25,26)27/h9,11-14H,4-8,10H2,1-3H3,(H,28,34)/t11?,12-,13+,14+/m1/s1
InChIKeyQMPMEURWYKPFCD-LHBNMAMBSA-N
MW511.47 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (PubChem CID 126633076) has the molecular formula C21H27F6N5O3 and a molecular weight of 511.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
PubChem CID126633076
Molecular FormulaC21H27F6N5O3
Molecular Weight511.47 g/mol
Exact Mass511.20
IUPAC Nametert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1C[C@H](F)C(F)=C[C@@H]1F
InChIInChI=1S/C21H27F6N5O3/c1-20(2,3)35-19(34)28-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32-16(10-31)29-30-18(32)21(25,26)27/h9,11-14H,4-8,10H2,1-3H3,(H,28,34)/t11?,12-,13+,14+/m1/s1
InChIKeyQMPMEURWYKPFCD-LHBNMAMBSA-N
XLogP3.86
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 126633076) is tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1C[C@H](F)C(F)=C[C@@H]1F.
What is the InChIKey of tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The InChIKey is QMPMEURWYKPFCD-LHBNMAMBSA-N. The full InChI is InChI=1S/C21H27F6N5O3/c1-20(2,3)35-19(34)28-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32-16(10-31)29-30-18(32)21(25,26)27/h9,11-14H,4-8,10H2,1-3H3,(H,28,34)/t11?,12-,13+,14+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate has a molecular weight of 511.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 126633076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).