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

C35H36FN5O6 — CID 22448673

IUPAC[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1cc(N2CCC(OC3CCCCO3)CC2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C35H36FN5O6/c36-25-9-7-23(8-10-25)28-19-29(38-33(43)21-32(42)24-4-3-5-26(18-24)41-16-13-37-22-41)30(39-35(44)45)20-31(28)40-14-11-27(12-15-40)47-34-6-1-2-17-46-34/h3-5,7-10,13,16,18-20,22,27,34,39H,1-2,6,11-12,14-15,17,21H2,(H,38,43)(H,44,45)
InChIKeyPKLOMIDUKHYGLR-UHFFFAOYSA-N
MW641.70 g/mol
LogP6.49
Rot. Bonds10

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

[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid (PubChem CID 22448673) has the molecular formula C35H36FN5O6 and a molecular weight of 641.70 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid
PubChem CID22448673
Molecular FormulaC35H36FN5O6
Molecular Weight641.70 g/mol
Exact Mass641.26
IUPAC Name[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1cc(N2CCC(OC3CCCCO3)CC2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C35H36FN5O6/c36-25-9-7-23(8-10-25)28-19-29(38-33(43)21-32(42)24-4-3-5-26(18-24)41-16-13-37-22-41)30(39-35(44)45)20-31(28)40-14-11-27(12-15-40)47-34-6-1-2-17-46-34/h3-5,7-10,13,16,18-20,22,27,34,39H,1-2,6,11-12,14-15,17,21H2,(H,38,43)(H,44,45)
InChIKeyPKLOMIDUKHYGLR-UHFFFAOYSA-N
XLogP6.49
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid?
The IUPAC name of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid (CID 22448673) is [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-(oxan-2-yloxy)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-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid?
The canonical SMILES for [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid is O=C(O)Nc1cc(N2CCC(OC3CCCCO3)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-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid?
The InChIKey is PKLOMIDUKHYGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O6/c36-25-9-7-23(8-10-25)28-19-29(38-33(43)21-32(42)24-4-3-5-26(18-24)41-16-13-37-22-41)30(39-35(44)45)20-31(28)40-14-11-27(12-15-40)47-34-6-1-2-17-46-34/h3-5,7-10,13,16,18-20,22,27,34,39H,1-2,6,11-12,14-15,17,21H2,(H,38,43)(H,44,45).
What are the key properties of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid?
[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid has a molecular weight of 641.70 g/mol, XLogP of 6.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(oxan-2-yloxy)piperidin-1-yl]phenyl]carbamic acid is sourced from PubChem (CID 22448673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).