5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

C40H46F4N6O4 — CID 167036600

IUPAC5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccc(C(=O)NC)cc2)c2ccc(OC3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)ccc1NC1CCCCO1
InChIInChI=1S/C40H46F4N6O4/c1-46-39(52)27-13-11-26(12-14-27)32(23-40(42,43)44)37(28-15-17-33(31(22-28)38(41)45)48-35-9-4-5-21-53-35)29-16-18-34(47-24-29)54-30-8-6-19-50(25-30)20-7-10-36(51)49(2)3/h7,10-18,22,24,30,35,45,48H,4-6,8-9,19-21,23,25H2,1-3H3,(H,46,52)/b10-7+,37-32-,45-38-
InChIKeyDKAFZNRPYJFMSG-PTIOQORUSA-N
MW750.84 g/mol
LogP7.07
Rot. Bonds13

About 5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (PubChem CID 167036600) has the molecular formula C40H46F4N6O4 and a molecular weight of 750.84 g/mol. Its IUPAC name is 5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
PubChem CID167036600
Molecular FormulaC40H46F4N6O4
Molecular Weight750.84 g/mol
Exact Mass750.35
IUPAC Name5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccc(C(=O)NC)cc2)c2ccc(OC3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)ccc1NC1CCCCO1
InChIInChI=1S/C40H46F4N6O4/c1-46-39(52)27-13-11-26(12-14-27)32(23-40(42,43)44)37(28-15-17-33(31(22-28)38(41)45)48-35-9-4-5-21-53-35)29-16-18-34(47-24-29)54-30-8-6-19-50(25-30)20-7-10-36(51)49(2)3/h7,10-18,22,24,30,35,45,48H,4-6,8-9,19-21,23,25H2,1-3H3,(H,46,52)/b10-7+,37-32-,45-38-
InChIKeyDKAFZNRPYJFMSG-PTIOQORUSA-N
XLogP7.07
TPSA119.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.84
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The IUPAC name of 5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (CID 167036600) is 5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.
What is the SMILES notation for 5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The canonical SMILES for 5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccc(C(=O)NC)cc2)c2ccc(OC3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)ccc1NC1CCCCO1.
What is the InChIKey of 5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The InChIKey is DKAFZNRPYJFMSG-PTIOQORUSA-N. The full InChI is InChI=1S/C40H46F4N6O4/c1-46-39(52)27-13-11-26(12-14-27)32(23-40(42,43)44)37(28-15-17-33(31(22-28)38(41)45)48-35-9-4-5-21-53-35)29-16-18-34(47-24-29)54-30-8-6-19-50(25-30)20-7-10-36(51)49(2)3/h7,10-18,22,24,30,35,45,48H,4-6,8-9,19-21,23,25H2,1-3H3,(H,46,52)/b10-7+,37-32-,45-38-.
What are the key properties of 5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride has a molecular weight of 750.84 g/mol, XLogP of 7.07, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-[6-[1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]but-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is sourced from PubChem (CID 167036600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).