4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine

C51H73F4N3 — CID 154986168

IUPAC4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine
SMILESC=C/N=C(\C=C(/C)C(C)(F)CC)C1=C(NC(=C)/C(C(=C)C)=C(\C)C2(C(C)(C)Cc3ccc(CCCN4C(C)CCC[C@@H]4C)c(F)c3C)CCC2)C=CC(C(C)(F)F)C1
InChIInChI=1S/C51H73F4N3/c1-15-49(13,53)34(5)30-45(56-16-2)43-31-42(50(14,54)55)25-26-44(43)57-39(10)46(33(3)4)38(9)51(27-19-28-51)48(11,12)32-41-24-23-40(47(52)37(41)8)22-18-29-58-35(6)20-17-21-36(58)7/h16,23-26,30,35-36,42,57H,2-3,10,15,17-22,27-29,31-32H2,1,4-9,11-14H3/b34-30+,46-38+,56-45+/t35-,36?,42?,49?/m0/s1
InChIKeyUJCHKKWFAXCRKP-QHHBWDLOSA-N
MW804.16 g/mol
LogP14.22
Rot. Bonds18

About 4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine

4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine (PubChem CID 154986168) has the molecular formula C51H73F4N3 and a molecular weight of 804.16 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine
PubChem CID154986168
Molecular FormulaC51H73F4N3
Molecular Weight804.16 g/mol
Exact Mass803.57
IUPAC Name4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine
SMILESC=C/N=C(\C=C(/C)C(C)(F)CC)C1=C(NC(=C)/C(C(=C)C)=C(\C)C2(C(C)(C)Cc3ccc(CCCN4C(C)CCC[C@@H]4C)c(F)c3C)CCC2)C=CC(C(C)(F)F)C1
InChIInChI=1S/C51H73F4N3/c1-15-49(13,53)34(5)30-45(56-16-2)43-31-42(50(14,54)55)25-26-44(43)57-39(10)46(33(3)4)38(9)51(27-19-28-51)48(11,12)32-41-24-23-40(47(52)37(41)8)22-18-29-58-35(6)20-17-21-36(58)7/h16,23-26,30,35-36,42,57H,2-3,10,15,17-22,27-29,31-32H2,1,4-9,11-14H3/b34-30+,46-38+,56-45+/t35-,36?,42?,49?/m0/s1
InChIKeyUJCHKKWFAXCRKP-QHHBWDLOSA-N
XLogP14.22
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.16
LogP ≤ 514.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine (CID 154986168) is 4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine is C=C/N=C(\C=C(/C)C(C)(F)CC)C1=C(NC(=C)/C(C(=C)C)=C(\C)C2(C(C)(C)Cc3ccc(CCCN4C(C)CCC[C@@H]4C)c(F)c3C)CCC2)C=CC(C(C)(F)F)C1.
What is the InChIKey of 4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is UJCHKKWFAXCRKP-QHHBWDLOSA-N. The full InChI is InChI=1S/C51H73F4N3/c1-15-49(13,53)34(5)30-45(56-16-2)43-31-42(50(14,54)55)25-26-44(43)57-39(10)46(33(3)4)38(9)51(27-19-28-51)48(11,12)32-41-24-23-40(47(52)37(41)8)22-18-29-58-35(6)20-17-21-36(58)7/h16,23-26,30,35-36,42,57H,2-3,10,15,17-22,27-29,31-32H2,1,4-9,11-14H3/b34-30+,46-38+,56-45+/t35-,36?,42?,49?/m0/s1.
What are the key properties of 4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine?
4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 804.16 g/mol, XLogP of 14.22, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-N-[(3E)-4-[1-[1-[4-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-fluoro-2-methylphenyl]-2-methylpropan-2-yl]cyclobutyl]-3-prop-1-en-2-ylpenta-1,3-dien-2-yl]-2-[N-ethenyl-C-[(E)-3-fluoro-2,3-dimethylpent-1-enyl]carbonimidoyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 154986168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).