[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid

C37H40FN5O7 — CID 22448729

IUPAC[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1cc(N2CCC(OCCOC3CCCCO3)CC2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C37H40FN5O7/c38-27-9-7-25(8-10-27)30-21-31(40-35(45)23-34(44)26-4-3-5-28(20-26)43-16-13-39-24-43)32(41-37(46)47)22-33(30)42-14-11-29(12-15-42)48-18-19-50-36-6-1-2-17-49-36/h3-5,7-10,13,16,20-22,24,29,36,41H,1-2,6,11-12,14-15,17-19,23H2,(H,40,45)(H,46,47)
InChIKeyLCKXTVBWAZCMNH-UHFFFAOYSA-N
MW685.75 g/mol
LogP6.51
Rot. Bonds13

About [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid

[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid (PubChem CID 22448729) has the molecular formula C37H40FN5O7 and a molecular weight of 685.75 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid
PubChem CID22448729
Molecular FormulaC37H40FN5O7
Molecular Weight685.75 g/mol
Exact Mass685.29
IUPAC Name[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1cc(N2CCC(OCCOC3CCCCO3)CC2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C37H40FN5O7/c38-27-9-7-25(8-10-27)30-21-31(40-35(45)23-34(44)26-4-3-5-28(20-26)43-16-13-39-24-43)32(41-37(46)47)22-33(30)42-14-11-29(12-15-42)48-18-19-50-36-6-1-2-17-49-36/h3-5,7-10,13,16,20-22,24,29,36,41H,1-2,6,11-12,14-15,17-19,23H2,(H,40,45)(H,46,47)
InChIKeyLCKXTVBWAZCMNH-UHFFFAOYSA-N
XLogP6.51
TPSA144.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.75
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid?
The IUPAC name of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid (CID 22448729) is [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid?
The canonical SMILES for [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid is O=C(O)Nc1cc(N2CCC(OCCOC3CCCCO3)CC2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1.
What is the InChIKey of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid?
The InChIKey is LCKXTVBWAZCMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O7/c38-27-9-7-25(8-10-27)30-21-31(40-35(45)23-34(44)26-4-3-5-28(20-26)43-16-13-39-24-43)32(41-37(46)47)22-33(30)42-14-11-29(12-15-42)48-18-19-50-36-6-1-2-17-49-36/h3-5,7-10,13,16,20-22,24,29,36,41H,1-2,6,11-12,14-15,17-19,23H2,(H,40,45)(H,46,47).
What are the key properties of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid?
[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid has a molecular weight of 685.75 g/mol, XLogP of 6.51, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid is sourced from PubChem (CID 22448729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).