tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate

C25H30F2N4O2 — CID 67441576

IUPACtert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H30F2N4O2/c1-24(2,3)20(28-23(32)33-25(4,5)6)22-29-21(18-14-17(26)12-13-19(18)27)30-31(22)15-16-10-8-7-9-11-16/h7-14,20H,15H2,1-6H3,(H,28,32)
InChIKeyRTHJMQZBDXKENJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.88
Rot. Bonds5

About tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate

tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 67441576) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate
PubChem CID67441576
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nametert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H30F2N4O2/c1-24(2,3)20(28-23(32)33-25(4,5)6)22-29-21(18-14-17(26)12-13-19(18)27)30-31(22)15-16-10-8-7-9-11-16/h7-14,20H,15H2,1-6H3,(H,28,32)
InChIKeyRTHJMQZBDXKENJ-UHFFFAOYSA-N
XLogP5.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate
CID 160688873
benzyl (3R,4R)-3-[[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 58473018
N-(3-aminopropyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methylsulfonylacetamide
CID 143680574
1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea
CID 24956442
(3R)-3-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2,4,4-trimethylpentanamide
CID 140527148
N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane
CID 143680565
acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 143680535
N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[3-(ethylamino)-4-fluorobutyl]-2-hydroxypropanamide
CID 123389119
N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide
CID 24955714
N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide
CID 24956075
tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
CID 135140952
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide
CID 66592898

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate (CID 67441576) is tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate is CC(C)(C)OC(=O)NC(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is RTHJMQZBDXKENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c1-24(2,3)20(28-23(32)33-25(4,5)6)22-29-21(18-14-17(26)12-13-19(18)27)30-31(22)15-16-10-8-7-9-11-16/h7-14,20H,15H2,1-6H3,(H,28,32).
What are the key properties of tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate?
tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 456.54 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 67441576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).