(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C28H32F3N5O7S — CID 118180907

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCn1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCc2ccccc2)n1
InChIInChI=1S/C28H32F3N5O7S/c1-5-35-16-24(25(34-35)41-17-19-9-7-6-8-10-19)44(39,40)36-15-21(14-32-18(2)37)42-23-12-11-20(13-22(23)36)33-26(38)43-27(3,4)28(29,30)31/h6-13,16,21H,5,14-15,17H2,1-4H3,(H,32,37)(H,33,38)/t21-/m0/s1
InChIKeyBJRTXVYPOZNMEY-NRFANRHFSA-N
MW639.65 g/mol
LogP4.46
Rot. Bonds10

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180907) has the molecular formula C28H32F3N5O7S and a molecular weight of 639.65 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-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-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180907
Molecular FormulaC28H32F3N5O7S
Molecular Weight639.65 g/mol
Exact Mass639.20
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCn1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCc2ccccc2)n1
InChIInChI=1S/C28H32F3N5O7S/c1-5-35-16-24(25(34-35)41-17-19-9-7-6-8-10-19)44(39,40)36-15-21(14-32-18(2)37)42-23-12-11-20(13-22(23)36)33-26(38)43-27(3,4)28(29,30)31/h6-13,16,21H,5,14-15,17H2,1-4H3,(H,32,37)(H,33,38)/t21-/m0/s1
InChIKeyBJRTXVYPOZNMEY-NRFANRHFSA-N
XLogP4.46
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.65
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-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-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180907) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-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-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-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-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCc2ccccc2)n1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is BJRTXVYPOZNMEY-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32F3N5O7S/c1-5-35-16-24(25(34-35)41-17-19-9-7-6-8-10-19)44(39,40)36-15-21(14-32-18(2)37)42-23-12-11-20(13-22(23)36)33-26(38)43-27(3,4)28(29,30)31/h6-13,16,21H,5,14-15,17H2,1-4H3,(H,32,37)(H,33,38)/t21-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 639.65 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-ethyl-3-phenylmethoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).