5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

C41H46F4N4O3 — CID 167036722

IUPAC5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(OCC3(/C=C(\CC)C/C=C/C(=O)N(C)C)CC3)nc2)ccc1NC1CCCCO1
InChIInChI=1S/C41H46F4N4O3/c1-4-28(11-10-15-37(50)49(2)3)24-40(20-21-40)27-52-35-19-17-31(26-47-35)38(33(25-41(43,44)45)29-12-6-5-7-13-29)30-16-18-34(32(23-30)39(42)46)48-36-14-8-9-22-51-36/h5-7,10,12-13,15-19,23-24,26,36,46,48H,4,8-9,11,14,20-22,25,27H2,1-3H3/b15-10+,28-24+,38-33-,46-39-
InChIKeyJOSRLKQQSCNUSK-AWLUZPCCSA-N
MW718.84 g/mol
LogP9.76
Rot. Bonds15

About 5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (PubChem CID 167036722) has the molecular formula C41H46F4N4O3 and a molecular weight of 718.84 g/mol. Its IUPAC name is 5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
PubChem CID167036722
Molecular FormulaC41H46F4N4O3
Molecular Weight718.84 g/mol
Exact Mass718.35
IUPAC Name5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(OCC3(/C=C(\CC)C/C=C/C(=O)N(C)C)CC3)nc2)ccc1NC1CCCCO1
InChIInChI=1S/C41H46F4N4O3/c1-4-28(11-10-15-37(50)49(2)3)24-40(20-21-40)27-52-35-19-17-31(26-47-35)38(33(25-41(43,44)45)29-12-6-5-7-13-29)30-16-18-34(32(23-30)39(42)46)48-36-14-8-9-22-51-36/h5-7,10,12-13,15-19,23-24,26,36,46,48H,4,8-9,11,14,20-22,25,27H2,1-3H3/b15-10+,28-24+,38-33-,46-39-
InChIKeyJOSRLKQQSCNUSK-AWLUZPCCSA-N
XLogP9.76
TPSA87.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The IUPAC name of 5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (CID 167036722) is 5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.
What is the SMILES notation for 5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The canonical SMILES for 5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(OCC3(/C=C(\CC)C/C=C/C(=O)N(C)C)CC3)nc2)ccc1NC1CCCCO1.
What is the InChIKey of 5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The InChIKey is JOSRLKQQSCNUSK-AWLUZPCCSA-N. The full InChI is InChI=1S/C41H46F4N4O3/c1-4-28(11-10-15-37(50)49(2)3)24-40(20-21-40)27-52-35-19-17-31(26-47-35)38(33(25-41(43,44)45)29-12-6-5-7-13-29)30-16-18-34(32(23-30)39(42)46)48-36-14-8-9-22-51-36/h5-7,10,12-13,15-19,23-24,26,36,46,48H,4,8-9,11,14,20-22,25,27H2,1-3H3/b15-10+,28-24+,38-33-,46-39-.
What are the key properties of 5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride has a molecular weight of 718.84 g/mol, XLogP of 9.76, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-[6-[[1-[(1E,4E)-6-(dimethylamino)-2-ethyl-6-oxohexa-1,4-dienyl]cyclopropyl]methoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is sourced from PubChem (CID 167036722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).