ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane

C44H63F2N5O6 — CID 168969785

IUPACethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane
SMILESC=C(NC(=C)C1(Nc2cccc(C(=O)NCc3cc(OCCCCCOCCCOCC(=O)O)ccc3F)c2)CCN(F)CC1)c1ccncc1.CC.CC(C)C
InChIInChI=1S/C38H47F2N5O6.C4H10.C2H6/c1-28(30-12-16-41-17-13-30)43-29(2)38(14-18-45(40)19-15-38)44-33-9-6-8-31(24-33)37(48)42-26-32-25-34(10-11-35(32)39)51-23-5-3-4-20-49-21-7-22-50-27-36(46)47;1-4(2)3;1-2/h6,8-13,16-17,24-25,43-44H,1-5,7,14-15,18-23,26-27H2,(H,42,48)(H,46,47);4H,1-3H3;1-2H3
InChIKeyATBIUKKFYPYNGX-UHFFFAOYSA-N
MW796.01 g/mol
LogP8.80
Rot. Bonds22

About ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane

ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane (PubChem CID 168969785) has the molecular formula C44H63F2N5O6 and a molecular weight of 796.01 g/mol. Its IUPAC name is ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane.

Molecular Properties

Compound Nameethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane
PubChem CID168969785
Molecular FormulaC44H63F2N5O6
Molecular Weight796.01 g/mol
Exact Mass795.47
IUPAC Nameethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane
SMILESC=C(NC(=C)C1(Nc2cccc(C(=O)NCc3cc(OCCCCCOCCCOCC(=O)O)ccc3F)c2)CCN(F)CC1)c1ccncc1.CC.CC(C)C
InChIInChI=1S/C38H47F2N5O6.C4H10.C2H6/c1-28(30-12-16-41-17-13-30)43-29(2)38(14-18-45(40)19-15-38)44-33-9-6-8-31(24-33)37(48)42-26-32-25-34(10-11-35(32)39)51-23-5-3-4-20-49-21-7-22-50-27-36(46)47;1-4(2)3;1-2/h6,8-13,16-17,24-25,43-44H,1-5,7,14-15,18-23,26-27H2,(H,42,48)(H,46,47);4H,1-3H3;1-2H3
InChIKeyATBIUKKFYPYNGX-UHFFFAOYSA-N
XLogP8.80
TPSA134.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.01
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane?
The IUPAC name of ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane (CID 168969785) is ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane.
What is the SMILES notation for ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane?
The canonical SMILES for ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane is C=C(NC(=C)C1(Nc2cccc(C(=O)NCc3cc(OCCCCCOCCCOCC(=O)O)ccc3F)c2)CCN(F)CC1)c1ccncc1.CC.CC(C)C.
What is the InChIKey of ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane?
The InChIKey is ATBIUKKFYPYNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F2N5O6.C4H10.C2H6/c1-28(30-12-16-41-17-13-30)43-29(2)38(14-18-45(40)19-15-38)44-33-9-6-8-31(24-33)37(48)42-26-32-25-34(10-11-35(32)39)51-23-5-3-4-20-49-21-7-22-50-27-36(46)47;1-4(2)3;1-2/h6,8-13,16-17,24-25,43-44H,1-5,7,14-15,18-23,26-27H2,(H,42,48)(H,46,47);4H,1-3H3;1-2H3.
What are the key properties of ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane?
ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane has a molecular weight of 796.01 g/mol, XLogP of 8.80, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[5-[4-fluoro-3-[[[3-[[1-fluoro-4-[1-(1-pyridin-4-ylethenylamino)ethenyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]pentoxy]propoxy]acetic acid;2-methylpropane is sourced from PubChem (CID 168969785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).