(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one

C64H106F8N6O3 — CID 178058204

IUPAC(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one
SMILESC#CCC.C=C(C)C.CC(C)=O.CCC(C)/C=C(\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(C)CC(=C/N)/C=N/C(F)F.CCCC.CCCC1(C(=O)C(C)CC)CC1c1ccc(C)nc1C(F)(F)F.CCCCC(C)CC
InChIInChI=1S/C23H34F5N5O.C18H24F3NO.C8H18.C4H8.C4H10.C4H6.C3H6O/c1-7-14(2)8-15(3)18-10-19(23(26,27)28)32-33(18)13-22(5,6)31-20(34)16(4)9-17(11-29)12-30-21(24)25;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(3)5-2;1-4(2)3;2*1-3-4-2;1-3(2)4/h8,10-12,14,16,21H,7,9,13,29H2,1-6H3,(H,31,34);7-8,11,14H,5-6,9-10H2,1-4H3;8H,4-7H2,1-3H3;1H2,2-3H3;3-4H2,1-2H3;1H,4H2,2H3;1-2H3/b15-8+,17-11-,30-12+;;;;;;
InChIKeyRFPPHOPYVJKGRQ-WGXTUESNSA-N
MW1159.57 g/mol
LogP18.94
Rot. Bonds22

About (Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one

(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one (PubChem CID 178058204) has the molecular formula C64H106F8N6O3 and a molecular weight of 1159.57 g/mol. Its IUPAC name is (Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one.

Molecular Properties

Compound Name(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one
PubChem CID178058204
Molecular FormulaC64H106F8N6O3
Molecular Weight1159.57 g/mol
Exact Mass1158.82
IUPAC Name(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one
SMILESC#CCC.C=C(C)C.CC(C)=O.CCC(C)/C=C(\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(C)CC(=C/N)/C=N/C(F)F.CCCC.CCCC1(C(=O)C(C)CC)CC1c1ccc(C)nc1C(F)(F)F.CCCCC(C)CC
InChIInChI=1S/C23H34F5N5O.C18H24F3NO.C8H18.C4H8.C4H10.C4H6.C3H6O/c1-7-14(2)8-15(3)18-10-19(23(26,27)28)32-33(18)13-22(5,6)31-20(34)16(4)9-17(11-29)12-30-21(24)25;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(3)5-2;1-4(2)3;2*1-3-4-2;1-3(2)4/h8,10-12,14,16,21H,7,9,13,29H2,1-6H3,(H,31,34);7-8,11,14H,5-6,9-10H2,1-4H3;8H,4-7H2,1-3H3;1H2,2-3H3;3-4H2,1-2H3;1H,4H2,2H3;1-2H3/b15-8+,17-11-,30-12+;;;;;;
InChIKeyRFPPHOPYVJKGRQ-WGXTUESNSA-N
XLogP18.94
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.57
LogP ≤ 518.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one?
The IUPAC name of (Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one (CID 178058204) is (Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one.
What is the SMILES notation for (Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one?
The canonical SMILES for (Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one is C#CCC.C=C(C)C.CC(C)=O.CCC(C)/C=C(\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(C)CC(=C/N)/C=N/C(F)F.CCCC.CCCC1(C(=O)C(C)CC)CC1c1ccc(C)nc1C(F)(F)F.CCCCC(C)CC.
What is the InChIKey of (Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one?
The InChIKey is RFPPHOPYVJKGRQ-WGXTUESNSA-N. The full InChI is InChI=1S/C23H34F5N5O.C18H24F3NO.C8H18.C4H8.C4H10.C4H6.C3H6O/c1-7-14(2)8-15(3)18-10-19(23(26,27)28)32-33(18)13-22(5,6)31-20(34)16(4)9-17(11-29)12-30-21(24)25;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(3)5-2;1-4(2)3;2*1-3-4-2;1-3(2)4/h8,10-12,14,16,21H,7,9,13,29H2,1-6H3,(H,31,34);7-8,11,14H,5-6,9-10H2,1-4H3;8H,4-7H2,1-3H3;1H2,2-3H3;3-4H2,1-2H3;1H,4H2,2H3;1-2H3/b15-8+,17-11-,30-12+;;;;;;.
What are the key properties of (Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one?
(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one has a molecular weight of 1159.57 g/mol, XLogP of 18.94, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-2-methyl-N-[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;butane;but-1-yne;3-methylheptane;2-methyl-1-[2-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]butan-1-one;2-methylprop-1-ene;propan-2-one is sourced from PubChem (CID 178058204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).