2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide

C35H45FN4O3 — CID 171645607

IUPAC2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
SMILESC/C=C\C(Oc1ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc1C)=c1\cc(OC2CCNCC2F)cc\c1=C(\C)CC
InChIInChI=1S/C35H45FN4O3/c1-8-10-32(29-19-27(12-13-28(29)23(3)9-2)42-33-15-16-37-21-30(33)36)43-31-14-11-25(17-24(31)4)18-34(41)39-26-20-38-40(22-26)35(5,6)7/h8,10-14,17,19-20,22,30,33,37H,9,15-16,18,21H2,1-7H3,(H,39,41)/b10-8-,28-23+,32-29+
InChIKeyZBDUHUZPWAWPMJ-GLILMMCASA-N
MW588.77 g/mol
LogP5.55
Rot. Bonds9

About 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide

2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide (PubChem CID 171645607) has the molecular formula C35H45FN4O3 and a molecular weight of 588.77 g/mol. Its IUPAC name is 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
PubChem CID171645607
Molecular FormulaC35H45FN4O3
Molecular Weight588.77 g/mol
Exact Mass588.35
IUPAC Name2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
SMILESC/C=C\C(Oc1ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc1C)=c1\cc(OC2CCNCC2F)cc\c1=C(\C)CC
InChIInChI=1S/C35H45FN4O3/c1-8-10-32(29-19-27(12-13-28(29)23(3)9-2)42-33-15-16-37-21-30(33)36)43-31-14-11-25(17-24(31)4)18-34(41)39-26-20-38-40(22-26)35(5,6)7/h8,10-14,17,19-20,22,30,33,37H,9,15-16,18,21H2,1-7H3,(H,39,41)/b10-8-,28-23+,32-29+
InChIKeyZBDUHUZPWAWPMJ-GLILMMCASA-N
XLogP5.55
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide (CID 171645607) is 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide is C/C=C\C(Oc1ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc1C)=c1\cc(OC2CCNCC2F)cc\c1=C(\C)CC.
What is the InChIKey of 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
The InChIKey is ZBDUHUZPWAWPMJ-GLILMMCASA-N. The full InChI is InChI=1S/C35H45FN4O3/c1-8-10-32(29-19-27(12-13-28(29)23(3)9-2)42-33-15-16-37-21-30(33)36)43-31-14-11-25(17-24(31)4)18-34(41)39-26-20-38-40(22-26)35(5,6)7/h8,10-14,17,19-20,22,30,33,37H,9,15-16,18,21H2,1-7H3,(H,39,41)/b10-8-,28-23+,32-29+.
What are the key properties of 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide has a molecular weight of 588.77 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z,1E)-1-[(6E)-6-butan-2-ylidene-3-(3-fluoropiperidin-4-yl)oxycyclohexa-2,4-dien-1-ylidene]but-2-enoxy]-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide is sourced from PubChem (CID 171645607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).