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

C21H28F3N5O3 — CID 66703878

IUPACtert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-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](Cc1ccccc1)[C@H](O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C21H28F3N5O3/c1-20(2,3)32-19(31)25-15(11-14-7-5-4-6-8-14)16(30)12-28-9-10-29-17(13-28)26-27-18(29)21(22,23)24/h4-8,15-16,30H,9-13H2,1-3H3,(H,25,31)/t15-,16-/m1/s1
InChIKeyTXRUQOZHQSFCNS-HZPDHXFCSA-N
MW455.48 g/mol
LogP2.61
Rot. Bonds6

About tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-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,3R)-3-hydroxy-1-phenyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (PubChem CID 66703878) has the molecular formula C21H28F3N5O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-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,3R)-3-hydroxy-1-phenyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
PubChem CID66703878
Molecular FormulaC21H28F3N5O3
Molecular Weight455.48 g/mol
Exact Mass455.21
IUPAC Nametert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-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](Cc1ccccc1)[C@H](O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C21H28F3N5O3/c1-20(2,3)32-19(31)25-15(11-14-7-5-4-6-8-14)16(30)12-28-9-10-29-17(13-28)26-27-18(29)21(22,23)24/h4-8,15-16,30H,9-13H2,1-3H3,(H,25,31)/t15-,16-/m1/s1
InChIKeyTXRUQOZHQSFCNS-HZPDHXFCSA-N
XLogP2.61
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-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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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3R)-3-hydroxy-4-indazol-2-yl-1-phenylbutan-2-yl]carbamate
CID 66703773
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2R,3R)-3-hydroxy-4-imidazol-1-yl-1-phenylbutan-2-yl]carbamate
CID 66703721
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 57096217
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91564469
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
tert-butyl N-[(2S,3S,5S)-3-hydroxy-6-methyl-1-phenyl-5-(2-piperidin-1-ylethylcarbamoyl)heptan-2-yl]carbamate
CID 10480081
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-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,3R)-3-hydroxy-1-phenyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 66703878) is tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-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,3R)-3-hydroxy-1-phenyl-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,3R)-3-hydroxy-1-phenyl-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](Cc1ccccc1)[C@H](O)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The InChIKey is TXRUQOZHQSFCNS-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H28F3N5O3/c1-20(2,3)32-19(31)25-15(11-14-7-5-4-6-8-14)16(30)12-28-9-10-29-17(13-28)26-27-18(29)21(22,23)24/h4-8,15-16,30H,9-13H2,1-3H3,(H,25,31)/t15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-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,3R)-3-hydroxy-1-phenyl-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 455.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-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 66703878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).