bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid

C73H79F16N3O6 — CID 161414205

IUPACbis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)O.CCCc1cc(C(F)(F)F)ccc1C(=O)N(C)OC
InChIInChI=1S/2C23H24F5NO.C14H15F3O2.C13H16F3NO2/c2*1-5-6-16-10-19(23(26,27)28)8-7-17(16)9-13(2)22(30)29-15(4)18-11-20(24)14(3)21(25)12-18;1-3-4-10-8-12(14(15,16)17)6-5-11(10)7-9(2)13(18)19;1-4-5-9-8-10(13(14,15)16)6-7-11(9)12(18)17(2)19-3/h2*7-12,15H,5-6H2,1-4H3,(H,29,30);5-8H,3-4H2,1-2H3,(H,18,19);6-8H,4-5H2,1-3H3/b2*13-9+;9-7+;/t2*15-;;/m11../s1
InChIKeyVVWASRKYBDBBAL-AMGMUHIUSA-N
MW1398.42 g/mol
LogP20.49
Rot. Bonds20

About bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid

bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 161414205) has the molecular formula C73H79F16N3O6 and a molecular weight of 1398.42 g/mol. Its IUPAC name is bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Namebis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID161414205
Molecular FormulaC73H79F16N3O6
Molecular Weight1398.42 g/mol
Exact Mass1397.57
IUPAC Namebis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)O.CCCc1cc(C(F)(F)F)ccc1C(=O)N(C)OC
InChIInChI=1S/2C23H24F5NO.C14H15F3O2.C13H16F3NO2/c2*1-5-6-16-10-19(23(26,27)28)8-7-17(16)9-13(2)22(30)29-15(4)18-11-20(24)14(3)21(25)12-18;1-3-4-10-8-12(14(15,16)17)6-5-11(10)7-9(2)13(18)19;1-4-5-9-8-10(13(14,15)16)6-7-11(9)12(18)17(2)19-3/h2*7-12,15H,5-6H2,1-4H3,(H,29,30);5-8H,3-4H2,1-2H3,(H,18,19);6-8H,4-5H2,1-3H3/b2*13-9+;9-7+;/t2*15-;;/m11../s1
InChIKeyVVWASRKYBDBBAL-AMGMUHIUSA-N
XLogP20.49
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.42
LogP ≤ 520.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-(cyclohexylmethyl)-2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527694
N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44533763
N-(1-benzylpiperidin-4-yl)-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44534804
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-(naphthalen-1-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44535243
3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 44536964
5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44533769
N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44534806
(E)-3-[3-(2,4-difluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 170766318
(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 170766349
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-4-(piperidin-4-ylmethyl)benzamide;tris(2,2,2-trifluoroacetic acid)
CID 11600382
N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate
CID 139199527

Frequently Asked Questions

What is the IUPAC name of bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 161414205) is bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)O.CCCc1cc(C(F)(F)F)ccc1C(=O)N(C)OC.
What is the InChIKey of bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is VVWASRKYBDBBAL-AMGMUHIUSA-N. The full InChI is InChI=1S/2C23H24F5NO.C14H15F3O2.C13H16F3NO2/c2*1-5-6-16-10-19(23(26,27)28)8-7-17(16)9-13(2)22(30)29-15(4)18-11-20(24)14(3)21(25)12-18;1-3-4-10-8-12(14(15,16)17)6-5-11(10)7-9(2)13(18)19;1-4-5-9-8-10(13(14,15)16)6-7-11(9)12(18)17(2)19-3/h2*7-12,15H,5-6H2,1-4H3,(H,29,30);5-8H,3-4H2,1-2H3,(H,18,19);6-8H,4-5H2,1-3H3/b2*13-9+;9-7+;/t2*15-;;/m11../s1.
What are the key properties of bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 1398.42 g/mol, XLogP of 20.49, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 161414205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).