acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one

C62H105F8N7O3 — CID 178058076

IUPACacetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one
SMILESC#C.CC.CC(C)=O.CC/C(C)=N/C=C(\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(C)C/C(=C/NC(F)F)CNC.CCCC.CCCC1(C(=O)C(C)CC)CC1c1ccc(C)nc1C(F)(F)F.CCCCCC(C)CC
InChIInChI=1S/C24H37F5N6O.C18H24F3NO.C9H20.C4H10.C3H6O.C2H6.C2H2/c1-8-17(4)31-11-16(3)19-10-20(24(27,28)29)34-35(19)14-23(5,6)33-21(36)15(2)9-18(12-30-7)13-32-22(25)26;1-5-9-17(16(23)11(3)6-2)10-14(17)13-8-7-12(4)22-15(13)18(19,20)21;1-4-6-7-8-9(3)5-2;1-3-4-2;1-3(2)4;2*1-2/h10-11,13,15,22,30,32H,8-9,12,14H2,1-7H3,(H,33,36);7-8,11,14H,5-6,9-10H2,1-4H3;9H,4-8H2,1-3H3;3-4H2,1-2H3;1-2H3;1-2H3;1-2H/b16-11+,18-13-,31-17+;;;;;;
InChIKeyVVVLZHIEEYKHNI-WJSZBFDWSA-N
MW1148.55 g/mol
LogP17.56
Rot. Bonds25

About acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one

acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one (PubChem CID 178058076) has the molecular formula C62H105F8N7O3 and a molecular weight of 1148.55 g/mol. Its IUPAC name is acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one.

Molecular Properties

Compound Nameacetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one
PubChem CID178058076
Molecular FormulaC62H105F8N7O3
Molecular Weight1148.55 g/mol
Exact Mass1147.82
IUPAC Nameacetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one
SMILESC#C.CC.CC(C)=O.CC/C(C)=N/C=C(\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(C)C/C(=C/NC(F)F)CNC.CCCC.CCCC1(C(=O)C(C)CC)CC1c1ccc(C)nc1C(F)(F)F.CCCCCC(C)CC
InChIInChI=1S/C24H37F5N6O.C18H24F3NO.C9H20.C4H10.C3H6O.C2H6.C2H2/c1-8-17(4)31-11-16(3)19-10-20(24(27,28)29)34-35(19)14-23(5,6)33-21(36)15(2)9-18(12-30-7)13-32-22(25)26;1-5-9-17(16(23)11(3)6-2)10-14(17)13-8-7-12(4)22-15(13)18(19,20)21;1-4-6-7-8-9(3)5-2;1-3-4-2;1-3(2)4;2*1-2/h10-11,13,15,22,30,32H,8-9,12,14H2,1-7H3,(H,33,36);7-8,11,14H,5-6,9-10H2,1-4H3;9H,4-8H2,1-3H3;3-4H2,1-2H3;1-2H3;1-2H3;1-2H/b16-11+,18-13-,31-17+;;;;;;
InChIKeyVVVLZHIEEYKHNI-WJSZBFDWSA-N
XLogP17.56
TPSA130.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.55
LogP ≤ 517.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one?
The IUPAC name of acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one (CID 178058076) is acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one.
What is the SMILES notation for acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one?
The canonical SMILES for acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one is C#C.CC.CC(C)=O.CC/C(C)=N/C=C(\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(C)C/C(=C/NC(F)F)CNC.CCCC.CCCC1(C(=O)C(C)CC)CC1c1ccc(C)nc1C(F)(F)F.CCCCCC(C)CC.
What is the InChIKey of acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one?
The InChIKey is VVVLZHIEEYKHNI-WJSZBFDWSA-N. The full InChI is InChI=1S/C24H37F5N6O.C18H24F3NO.C9H20.C4H10.C3H6O.C2H6.C2H2/c1-8-17(4)31-11-16(3)19-10-20(24(27,28)29)34-35(19)14-23(5,6)33-21(36)15(2)9-18(12-30-7)13-32-22(25)26;1-5-9-17(16(23)11(3)6-2)10-14(17)13-8-7-12(4)22-15(13)18(19,20)21;1-4-6-7-8-9(3)5-2;1-3-4-2;1-3(2)4;2*1-2/h10-11,13,15,22,30,32H,8-9,12,14H2,1-7H3,(H,33,36);7-8,11,14H,5-6,9-10H2,1-4H3;9H,4-8H2,1-3H3;3-4H2,1-2H3;1-2H3;1-2H3;1-2H/b16-11+,18-13-,31-17+;;;;;;.
What are the key properties of acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one?
acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one has a molecular weight of 1148.55 g/mol, XLogP of 17.56, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;butane;(Z)-N-[1-[5-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-5-(difluoromethylamino)-2-methyl-4-(methylaminomethyl)pent-4-enamide;ethane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;3-methyloctane;propan-2-one is sourced from PubChem (CID 178058076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).