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

C30H29F3N4O3 — CID 175579443

IUPAC[5-[(3-benzylphenyl)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)Nc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C30H29F3N4O3/c1-29(2,3)36(20-22-13-8-5-9-14-22)28(39)40-37-25(19-26(35-37)30(31,32)33)27(38)34-24-16-10-15-23(18-24)17-21-11-6-4-7-12-21/h4-16,18-19H,17,20H2,1-3H3,(H,34,38)
InChIKeyQFZDHCFULIMYII-UHFFFAOYSA-N
MW550.58 g/mol
LogP6.59
Rot. Bonds7

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

[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate (PubChem CID 175579443) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is [5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
PubChem CID175579443
Molecular FormulaC30H29F3N4O3
Molecular Weight550.58 g/mol
Exact Mass550.22
IUPAC Name[5-[(3-benzylphenyl)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)Nc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C30H29F3N4O3/c1-29(2,3)36(20-22-13-8-5-9-14-22)28(39)40-37-25(19-26(35-37)30(31,32)33)27(38)34-24-16-10-15-23(18-24)17-21-11-6-4-7-12-21/h4-16,18-19H,17,20H2,1-3H3,(H,34,38)
InChIKeyQFZDHCFULIMYII-UHFFFAOYSA-N
XLogP6.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The IUPAC name of [5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate (CID 175579443) is [5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate.
What is the SMILES notation for [5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The canonical SMILES for [5-[(3-benzylphenyl)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)Nc1cccc(Cc2ccccc2)c1.
What is the InChIKey of [5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The InChIKey is QFZDHCFULIMYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-29(2,3)36(20-22-13-8-5-9-14-22)28(39)40-37-25(19-26(35-37)30(31,32)33)27(38)34-24-16-10-15-23(18-24)17-21-11-6-4-7-12-21/h4-16,18-19H,17,20H2,1-3H3,(H,34,38).
What are the key properties of [5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate has a molecular weight of 550.58 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate is sourced from PubChem (CID 175579443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).