(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H29ClF3N5O6S — CID 123142664

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123142664) has the molecular formula C24H29ClF3N5O6S and a molecular weight of 608.04 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123142664
• Molecular Formula: C24H29ClF3N5O6S
• Molecular Weight: 608.04 g/mol
• Exact Mass: 607.15
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2CC(CC(C(N)=O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C24H29ClF3N5O6S/c1-4-32-12-19(20(25)31-32)40(36,37)33-11-15(10-16(21(29)34)13-5-6-13)38-18-8-7-14(9-17(18)33)30-22(35)39-23(2,3)24(26,27)28/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3,(H2,29,34)(H,30,35)
• InChIKey: JHQBNOCIYPOGFX-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 145.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.04
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123142664) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2CC(CC(C(N)=O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is JHQBNOCIYPOGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O6S/c1-4-32-12-19(20(25)31-32)40(36,37)33-11-15(10-16(21(29)34)13-5-6-13)38-18-8-7-14(9-17(18)33)30-22(35)39-23(2,3)24(26,27)28/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3,(H2,29,34)(H,30,35).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 608.04 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123142664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).