N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide

C42H48F2N4O4 — CID 123510852

IUPACN-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(COc2ccc(C3CCC(C(C)NC(=O)c4ccc(COc5ccccc5F)nc4)CC3)c(F)c2)nc1)C1CCCCC1
InChIInChI=1S/C42H48F2N4O4/c1-27(29-8-4-3-5-9-29)47-41(49)32-16-18-34(45-23-32)25-51-36-20-21-37(39(44)22-36)31-14-12-30(13-15-31)28(2)48-42(50)33-17-19-35(46-24-33)26-52-40-11-7-6-10-38(40)43/h6-7,10-11,16-24,27-31H,3-5,8-9,12-15,25-26H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyQPSYVRSZRSNJEG-UHFFFAOYSA-N
MW710.87 g/mol
LogP8.70
Rot. Bonds13

About N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide

N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide (PubChem CID 123510852) has the molecular formula C42H48F2N4O4 and a molecular weight of 710.87 g/mol. Its IUPAC name is N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide
PubChem CID123510852
Molecular FormulaC42H48F2N4O4
Molecular Weight710.87 g/mol
Exact Mass710.36
IUPAC NameN-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(COc2ccc(C3CCC(C(C)NC(=O)c4ccc(COc5ccccc5F)nc4)CC3)c(F)c2)nc1)C1CCCCC1
InChIInChI=1S/C42H48F2N4O4/c1-27(29-8-4-3-5-9-29)47-41(49)32-16-18-34(45-23-32)25-51-36-20-21-37(39(44)22-36)31-14-12-30(13-15-31)28(2)48-42(50)33-17-19-35(46-24-33)26-52-40-11-7-6-10-38(40)43/h6-7,10-11,16-24,27-31H,3-5,8-9,12-15,25-26H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyQPSYVRSZRSNJEG-UHFFFAOYSA-N
XLogP8.70
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

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CID 59190515
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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide?
The IUPAC name of N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide (CID 123510852) is N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide is CC(NC(=O)c1ccc(COc2ccc(C3CCC(C(C)NC(=O)c4ccc(COc5ccccc5F)nc4)CC3)c(F)c2)nc1)C1CCCCC1.
What is the InChIKey of N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide?
The InChIKey is QPSYVRSZRSNJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N4O4/c1-27(29-8-4-3-5-9-29)47-41(49)32-16-18-34(45-23-32)25-51-36-20-21-37(39(44)22-36)31-14-12-30(13-15-31)28(2)48-42(50)33-17-19-35(46-24-33)26-52-40-11-7-6-10-38(40)43/h6-7,10-11,16-24,27-31H,3-5,8-9,12-15,25-26H2,1-2H3,(H,47,49)(H,48,50).
What are the key properties of N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide?
N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide has a molecular weight of 710.87 g/mol, XLogP of 8.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylethyl)-6-[[3-fluoro-4-[4-[1-[[6-[(2-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]cyclohexyl]phenoxy]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 123510852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).