[5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate

C26H25BrF4N4O3 — CID 175104176

IUPAC[5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)On1nc(C(F)(F)F)cc1C(=O)Nc1cc(C2CC2Br)ccc1F
InChIInChI=1S/C26H25BrF4N4O3/c1-25(2,3)34(14-15-7-5-4-6-8-15)24(37)38-35-21(13-22(33-35)26(29,30)31)23(36)32-20-11-16(9-10-19(20)28)17-12-18(17)27/h4-11,13,17-18H,12,14H2,1-3H3,(H,32,36)
InChIKeyKJXBBAKNCRIKAR-UHFFFAOYSA-N
MW597.41 g/mol
LogP6.39
Rot. Bonds6

About [5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate

[5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate (PubChem CID 175104176) has the molecular formula C26H25BrF4N4O3 and a molecular weight of 597.41 g/mol. Its IUPAC name is [5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
PubChem CID175104176
Molecular FormulaC26H25BrF4N4O3
Molecular Weight597.41 g/mol
Exact Mass596.10
IUPAC Name[5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)On1nc(C(F)(F)F)cc1C(=O)Nc1cc(C2CC2Br)ccc1F
InChIInChI=1S/C26H25BrF4N4O3/c1-25(2,3)34(14-15-7-5-4-6-8-15)24(37)38-35-21(13-22(33-35)26(29,30)31)23(36)32-20-11-16(9-10-19(20)28)17-12-18(17)27/h4-11,13,17-18H,12,14H2,1-3H3,(H,32,36)
InChIKeyKJXBBAKNCRIKAR-UHFFFAOYSA-N
XLogP6.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.41
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The IUPAC name of [5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate (CID 175104176) is [5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate.
What is the SMILES notation for [5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The canonical SMILES for [5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate is CC(C)(C)N(Cc1ccccc1)C(=O)On1nc(C(F)(F)F)cc1C(=O)Nc1cc(C2CC2Br)ccc1F.
What is the InChIKey of [5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The InChIKey is KJXBBAKNCRIKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrF4N4O3/c1-25(2,3)34(14-15-7-5-4-6-8-15)24(37)38-35-21(13-22(33-35)26(29,30)31)23(36)32-20-11-16(9-10-19(20)28)17-12-18(17)27/h4-11,13,17-18H,12,14H2,1-3H3,(H,32,36).
What are the key properties of [5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
[5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate has a molecular weight of 597.41 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-(2-bromocyclopropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate is sourced from PubChem (CID 175104176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).