N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate

C26H28F3N4O3- — CID 86642132

About N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate

N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate (PubChem CID 86642132) has the molecular formula C26H28F3N4O3- and a molecular weight of 501.53 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate
• PubChem CID: 86642132
• Molecular Formula: C26H28F3N4O3-
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate
• SMILES: Cn1nccc1-c1ccc(C(=O)NC(Cc2ccccc2)CN(C(=O)[O-])C(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C26H29F3N4O3/c1-25(2,3)33(24(35)36)16-19(14-17-8-6-5-7-9-17)31-23(34)18-10-11-20(21(15-18)26(27,28)29)22-12-13-30-32(22)4/h5-13,15,19H,14,16H2,1-4H3,(H,31,34)(H,35,36)/p-1
• InChIKey: GWUXDNHKQOUZIX-UHFFFAOYSA-M
• XLogP: 3.89
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate?

The IUPAC name of N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate (CID 86642132) is N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate.

What is the SMILES notation for N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate?

The canonical SMILES for N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate is Cn1nccc1-c1ccc(C(=O)NC(Cc2ccccc2)CN(C(=O)[O-])C(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate?

The InChIKey is GWUXDNHKQOUZIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29F3N4O3/c1-25(2,3)33(24(35)36)16-19(14-17-8-6-5-7-9-17)31-23(34)18-10-11-20(21(15-18)26(27,28)29)22-12-13-30-32(22)4/h5-13,15,19H,14,16H2,1-4H3,(H,31,34)(H,35,36)/p-1.

What are the key properties of N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate?

N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate has a molecular weight of 501.53 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 86642132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).