(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H30ClF3N4O6S — CID 162595725

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESC=C(O)[C@H](C)C[C@H]1CN(S(=O)(=O)c2cn(C(C)C)nc2Cl)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C24H30ClF3N4O6S/c1-13(2)31-12-20(21(25)30-31)39(35,36)32-11-17(9-14(3)15(4)33)37-19-8-7-16(10-18(19)32)29-22(34)38-23(5,6)24(26,27)28/h7-8,10,12-14,17,33H,4,9,11H2,1-3,5-6H3,(H,29,34)/t14-,17+/m1/s1
InChIKeyDOSGLOUFAYERQD-PBHICJAKSA-N
MW595.04 g/mol
LogP6.06
Rot. Bonds8

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 162595725) has the molecular formula C24H30ClF3N4O6S and a molecular weight of 595.04 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID162595725
Molecular FormulaC24H30ClF3N4O6S
Molecular Weight595.04 g/mol
Exact Mass594.15
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESC=C(O)[C@H](C)C[C@H]1CN(S(=O)(=O)c2cn(C(C)C)nc2Cl)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C24H30ClF3N4O6S/c1-13(2)31-12-20(21(25)30-31)39(35,36)32-11-17(9-14(3)15(4)33)37-19-8-7-16(10-18(19)32)29-22(34)38-23(5,6)24(26,27)28/h7-8,10,12-14,17,33H,4,9,11H2,1-3,5-6H3,(H,29,34)/t14-,17+/m1/s1
InChIKeyDOSGLOUFAYERQD-PBHICJAKSA-N
XLogP6.06
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.04
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 162595725) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-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)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is C=C(O)[C@H](C)C[C@H]1CN(S(=O)(=O)c2cn(C(C)C)nc2Cl)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is DOSGLOUFAYERQD-PBHICJAKSA-N. The full InChI is InChI=1S/C24H30ClF3N4O6S/c1-13(2)31-12-20(21(25)30-31)39(35,36)32-11-17(9-14(3)15(4)33)37-19-8-7-16(10-18(19)32)29-22(34)38-23(5,6)24(26,27)28/h7-8,10,12-14,17,33H,4,9,11H2,1-3,5-6H3,(H,29,34)/t14-,17+/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 595.04 g/mol, XLogP of 6.06, 8 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-[(2S)-4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-2-[(2R)-3-hydroxy-2-methylbut-3-enyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 162595725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).