N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide

C39H42FN5O4 — CID 16739764

IUPACN-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2)cc1F
InChIInChI=1S/C39H42FN5O4/c1-3-28(4-2)42-39(48)43-36-18-17-33(23-35(36)40)49-32-15-11-29(12-16-32)41-38(47)26-9-13-30(14-10-26)45-25-27(34-7-5-6-8-37(34)45)24-44-21-19-31(46)20-22-44/h5-18,23,25,28,31,46H,3-4,19-22,24H2,1-2H3,(H,41,47)(H2,42,43,48)
InChIKeySDBJAEUPVMQZEF-UHFFFAOYSA-N
MW663.79 g/mol
LogP8.08
Rot. Bonds11

About N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide

N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide (PubChem CID 16739764) has the molecular formula C39H42FN5O4 and a molecular weight of 663.79 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
PubChem CID16739764
Molecular FormulaC39H42FN5O4
Molecular Weight663.79 g/mol
Exact Mass663.32
IUPAC NameN-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2)cc1F
InChIInChI=1S/C39H42FN5O4/c1-3-28(4-2)42-39(48)43-36-18-17-33(23-35(36)40)49-32-15-11-29(12-16-32)41-38(47)26-9-13-30(14-10-26)45-25-27(34-7-5-6-8-37(34)45)24-44-21-19-31(46)20-22-44/h5-18,23,25,28,31,46H,3-4,19-22,24H2,1-2H3,(H,41,47)(H2,42,43,48)
InChIKeySDBJAEUPVMQZEF-UHFFFAOYSA-N
XLogP8.08
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
The IUPAC name of N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide (CID 16739764) is N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide.
What is the SMILES notation for N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
The canonical SMILES for N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2)cc1F.
What is the InChIKey of N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
The InChIKey is SDBJAEUPVMQZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN5O4/c1-3-28(4-2)42-39(48)43-36-18-17-33(23-35(36)40)49-32-15-11-29(12-16-32)41-38(47)26-9-13-30(14-10-26)45-25-27(34-7-5-6-8-37(34)45)24-44-21-19-31(46)20-22-44/h5-18,23,25,28,31,46H,3-4,19-22,24H2,1-2H3,(H,41,47)(H2,42,43,48).
What are the key properties of N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide has a molecular weight of 663.79 g/mol, XLogP of 8.08, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide is sourced from PubChem (CID 16739764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).