tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C22H29F6N3O4 — CID 143303284

IUPACtert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCCNC(O)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H29F6N3O4/c1-21(2,3)35-20(34)30-13(7-12-8-15(24)16(25)10-14(12)23)9-18(32)31-6-4-5-29-19(33)17(31)11-22(26,27)28/h8,10,13,17,19,29,33H,4-7,9,11H2,1-3H3,(H,30,34)
InChIKeyAWKDQHUYZANRBN-UHFFFAOYSA-N
MW513.48 g/mol
LogP3.39
Rot. Bonds6

About tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 143303284) has the molecular formula C22H29F6N3O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID143303284
Molecular FormulaC22H29F6N3O4
Molecular Weight513.48 g/mol
Exact Mass513.21
IUPAC Nametert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCCNC(O)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H29F6N3O4/c1-21(2,3)35-20(34)30-13(7-12-8-15(24)16(25)10-14(12)23)9-18(32)31-6-4-5-29-19(33)17(31)11-22(26,27)28/h8,10,13,17,19,29,33H,4-7,9,11H2,1-3H3,(H,30,34)
InChIKeyAWKDQHUYZANRBN-UHFFFAOYSA-N
XLogP3.39
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 70648300
tert-butyl N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
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CID 155892713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 143303284) is tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCCNC(O)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is AWKDQHUYZANRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F6N3O4/c1-21(2,3)35-20(34)30-13(7-12-8-15(24)16(25)10-14(12)23)9-18(32)31-6-4-5-29-19(33)17(31)11-22(26,27)28/h8,10,13,17,19,29,33H,4-7,9,11H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 513.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 143303284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).