acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H32F5N5O6S — CID 144872915

IUPACacetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESC#C.CNC(=O)C1CC1.Cc1nn(C(F)F)cc1S(=O)(=O)N1c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2OC[C@H]1C
InChIInChI=1S/C19H21F5N4O5S.C5H9NO.C2H2/c1-10-9-32-14-6-5-12(25-17(29)33-18(3,4)19(22,23)24)7-13(14)28(10)34(30,31)15-8-27(16(20)21)26-11(15)2;1-6-5(7)4-2-3-4;1-2/h5-8,10,16H,9H2,1-4H3,(H,25,29);4H,2-3H2,1H3,(H,6,7);1-2H/t10-;;/m1../s1
InChIKeyYGJFBMXZGIMFRN-YQFADDPSSA-N
MW637.63 g/mol
LogP4.84
Rot. Bonds6

About acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144872915) has the molecular formula C26H32F5N5O6S and a molecular weight of 637.63 g/mol. Its IUPAC name is acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nameacetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID144872915
Molecular FormulaC26H32F5N5O6S
Molecular Weight637.63 g/mol
Exact Mass637.20
IUPAC Nameacetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESC#C.CNC(=O)C1CC1.Cc1nn(C(F)F)cc1S(=O)(=O)N1c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2OC[C@H]1C
InChIInChI=1S/C19H21F5N4O5S.C5H9NO.C2H2/c1-10-9-32-14-6-5-12(25-17(29)33-18(3,4)19(22,23)24)7-13(14)28(10)34(30,31)15-8-27(16(20)21)26-11(15)2;1-6-5(7)4-2-3-4;1-2/h5-8,10,16H,9H2,1-4H3,(H,25,29);4H,2-3H2,1H3,(H,6,7);1-2H/t10-;;/m1../s1
InChIKeyYGJFBMXZGIMFRN-YQFADDPSSA-N
XLogP4.84
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.63
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144872915) is acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is C#C.CNC(=O)C1CC1.Cc1nn(C(F)F)cc1S(=O)(=O)N1c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2OC[C@H]1C.
What is the InChIKey of acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is YGJFBMXZGIMFRN-YQFADDPSSA-N. The full InChI is InChI=1S/C19H21F5N4O5S.C5H9NO.C2H2/c1-10-9-32-14-6-5-12(25-17(29)33-18(3,4)19(22,23)24)7-13(14)28(10)34(30,31)15-8-27(16(20)21)26-11(15)2;1-6-5(7)4-2-3-4;1-2/h5-8,10,16H,9H2,1-4H3,(H,25,29);4H,2-3H2,1H3,(H,6,7);1-2H/t10-;;/m1../s1.
What are the key properties of acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 637.63 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144872915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).