4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide

C69H87F3N8O9 — CID 87721218

IUPAC4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC4CCN(C(C)CC)CC4)cc3)cc2C)cc1.CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC4CCN(CCC(F)(F)F)CC4)cc3)cc2)c(OC)c1
InChIInChI=1S/C35H46N4O4.C34H41F3N4O5/c1-6-25(5)39-21-19-32(20-22-39)42-30-14-9-26(10-15-30)34(40)36-29-13-18-33(24(4)23-29)43-31-16-11-28(12-17-31)38-35(41)37-27(7-2)8-3;1-4-24(5-2)39-33(43)40-26-10-15-30(31(22-26)44-3)46-28-13-8-25(9-14-28)38-32(42)23-6-11-27(12-7-23)45-29-16-19-41(20-17-29)21-18-34(35,36)37/h9-18,23,25,27,32H,6-8,19-22H2,1-5H3,(H,36,40)(H2,37,38,41);6-15,22,24,29H,4-5,16-21H2,1-3H3,(H,38,42)(H2,39,40,43)
InChIKeyILZVOCUKPQYXOQ-UHFFFAOYSA-N
MW1229.50 g/mol
LogP15.84
Rot. Bonds25

About 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide

4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide (PubChem CID 87721218) has the molecular formula C69H87F3N8O9 and a molecular weight of 1229.50 g/mol. Its IUPAC name is 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide
PubChem CID87721218
Molecular FormulaC69H87F3N8O9
Molecular Weight1229.50 g/mol
Exact Mass1228.65
IUPAC Name4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC4CCN(C(C)CC)CC4)cc3)cc2C)cc1.CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC4CCN(CCC(F)(F)F)CC4)cc3)cc2)c(OC)c1
InChIInChI=1S/C35H46N4O4.C34H41F3N4O5/c1-6-25(5)39-21-19-32(20-22-39)42-30-14-9-26(10-15-30)34(40)36-29-13-18-33(24(4)23-29)43-31-16-11-28(12-17-31)38-35(41)37-27(7-2)8-3;1-4-24(5-2)39-33(43)40-26-10-15-30(31(22-26)44-3)46-28-13-8-25(9-14-28)38-32(42)23-6-11-27(12-7-23)45-29-16-19-41(20-17-29)21-18-34(35,36)37/h9-18,23,25,27,32H,6-8,19-22H2,1-5H3,(H,36,40)(H2,37,38,41);6-15,22,24,29H,4-5,16-21H2,1-3H3,(H,38,42)(H2,39,40,43)
InChIKeyILZVOCUKPQYXOQ-UHFFFAOYSA-N
XLogP15.84
TPSA193.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001229.50
LogP ≤ 515.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide with MolForge

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Related Compounds

4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-N-(4,4,4-trifluorobutyl)benzamide;4-(1-butylpiperidin-4-yl)oxy-N-[4-[4-(pentan-3-ylcarbamoylamino)-2-propan-2-ylphenoxy]phenyl]benzamide
CID 87721208
4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 68965748
N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]benzamide
CID 68969074
N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 69143425
4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide
CID 91001282
4-[(1-butylpiperidin-4-yl)-methylamino]-N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;4-(1-butylpiperidin-4-yl)oxy-2-chloro-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 87713822
N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide
CID 68969075
4-(1-benzylpiperidin-4-yl)oxy-N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]benzamide;N-[4-[2-methoxy-5-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 87714303
4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69339371
4-(1-butylpiperidin-4-yl)oxy-N-[4-(2-methoxyphenoxy)phenyl]-3-methylbenzamide
CID 91359232
4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 68968800
4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 68969828

Frequently Asked Questions

What is the IUPAC name of 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide?
The IUPAC name of 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide (CID 87721218) is 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide?
The canonical SMILES for 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC4CCN(C(C)CC)CC4)cc3)cc2C)cc1.CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC4CCN(CCC(F)(F)F)CC4)cc3)cc2)c(OC)c1.
What is the InChIKey of 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide?
The InChIKey is ILZVOCUKPQYXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4.C34H41F3N4O5/c1-6-25(5)39-21-19-32(20-22-39)42-30-14-9-26(10-15-30)34(40)36-29-13-18-33(24(4)23-29)43-31-16-11-28(12-17-31)38-35(41)37-27(7-2)8-3;1-4-24(5-2)39-33(43)40-26-10-15-30(31(22-26)44-3)46-28-13-8-25(9-14-28)38-32(42)23-6-11-27(12-7-23)45-29-16-19-41(20-17-29)21-18-34(35,36)37/h9-18,23,25,27,32H,6-8,19-22H2,1-5H3,(H,36,40)(H2,37,38,41);6-15,22,24,29H,4-5,16-21H2,1-3H3,(H,38,42)(H2,39,40,43).
What are the key properties of 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide?
4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide has a molecular weight of 1229.50 g/mol, XLogP of 15.84, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 87721218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).