2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane

C43H45Cl5F8N4O4S2 — CID 159451396

IUPAC2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane
SMILESC.O=C(Cc1ncc(Cl)cc1F)[C@@H](NCc1ccc(C(F)(F)F)cc1)C1CC1.O=C(Cc1ncc(Cl)cc1F)[C@H](C1CC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl.O=C(Cl)CCl.S.S
InChIInChI=1S/C21H18Cl2F4N2O2.C19H17ClF4N2O.C2H2Cl2O.CH4.2H2S/c22-9-19(31)29(11-12-1-5-14(6-2-12)21(25,26)27)20(13-3-4-13)18(30)8-17-16(24)7-15(23)10-28-17;20-14-7-15(21)16(25-10-14)8-17(27)18(12-3-4-12)26-9-11-1-5-13(6-2-11)19(22,23)24;3-1-2(4)5;;;/h1-2,5-7,10,13,20H,3-4,8-9,11H2;1-2,5-7,10,12,18,26H,3-4,8-9H2;1H2;1H4;2*1H2/t20-;18-;;;;/m00..../s1
InChIKeyLTKQTQZSEYWNOO-LTKAYKBQSA-N
MW1075.24 g/mol
LogP11.48
Rot. Bonds16

About 2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane

2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane (PubChem CID 159451396) has the molecular formula C43H45Cl5F8N4O4S2 and a molecular weight of 1075.24 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane.

Molecular Properties

Compound Name2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane
PubChem CID159451396
Molecular FormulaC43H45Cl5F8N4O4S2
Molecular Weight1075.24 g/mol
Exact Mass1072.12
IUPAC Name2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane
SMILESC.O=C(Cc1ncc(Cl)cc1F)[C@@H](NCc1ccc(C(F)(F)F)cc1)C1CC1.O=C(Cc1ncc(Cl)cc1F)[C@H](C1CC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl.O=C(Cl)CCl.S.S
InChIInChI=1S/C21H18Cl2F4N2O2.C19H17ClF4N2O.C2H2Cl2O.CH4.2H2S/c22-9-19(31)29(11-12-1-5-14(6-2-12)21(25,26)27)20(13-3-4-13)18(30)8-17-16(24)7-15(23)10-28-17;20-14-7-15(21)16(25-10-14)8-17(27)18(12-3-4-12)26-9-11-1-5-13(6-2-11)19(22,23)24;3-1-2(4)5;;;/h1-2,5-7,10,13,20H,3-4,8-9,11H2;1-2,5-7,10,12,18,26H,3-4,8-9H2;1H2;1H4;2*1H2/t20-;18-;;;;/m00..../s1
InChIKeyLTKQTQZSEYWNOO-LTKAYKBQSA-N
XLogP11.48
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.24
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane?
The IUPAC name of 2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane (CID 159451396) is 2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane.
What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane?
The canonical SMILES for 2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane is C.O=C(Cc1ncc(Cl)cc1F)[C@@H](NCc1ccc(C(F)(F)F)cc1)C1CC1.O=C(Cc1ncc(Cl)cc1F)[C@H](C1CC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl.O=C(Cl)CCl.S.S.
What is the InChIKey of 2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane?
The InChIKey is LTKQTQZSEYWNOO-LTKAYKBQSA-N. The full InChI is InChI=1S/C21H18Cl2F4N2O2.C19H17ClF4N2O.C2H2Cl2O.CH4.2H2S/c22-9-19(31)29(11-12-1-5-14(6-2-12)21(25,26)27)20(13-3-4-13)18(30)8-17-16(24)7-15(23)10-28-17;20-14-7-15(21)16(25-10-14)8-17(27)18(12-3-4-12)26-9-11-1-5-13(6-2-11)19(22,23)24;3-1-2(4)5;;;/h1-2,5-7,10,13,20H,3-4,8-9,11H2;1-2,5-7,10,12,18,26H,3-4,8-9H2;1H2;1H4;2*1H2/t20-;18-;;;;/m00..../s1.
What are the key properties of 2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane?
2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane has a molecular weight of 1075.24 g/mol, XLogP of 11.48, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;2-chloro-N-[(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-2-oxopropyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;(1S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-one;methane;sulfane is sourced from PubChem (CID 159451396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).