[[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid

C23H27F2N2O6P — CID 10553299

IUPAC[[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid
SMILESNC(=O)c1cc(CNC(=O)c2ccc(C(F)(F)P(=O)(O)O)cc2)ccc1OCC1CCCCC1
InChIInChI=1S/C23H27F2N2O6P/c24-23(25,34(30,31)32)18-9-7-17(8-10-18)22(29)27-13-16-6-11-20(19(12-16)21(26)28)33-14-15-4-2-1-3-5-15/h6-12,15H,1-5,13-14H2,(H2,26,28)(H,27,29)(H2,30,31,32)
InChIKeyNZQWBVZQHZDVAZ-UHFFFAOYSA-N
MW496.45 g/mol
LogP3.90
Rot. Bonds9

About [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10553299) has the molecular formula C23H27F2N2O6P and a molecular weight of 496.45 g/mol. Its IUPAC name is [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10553299
Molecular FormulaC23H27F2N2O6P
Molecular Weight496.45 g/mol
Exact Mass496.16
IUPAC Name[[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid
SMILESNC(=O)c1cc(CNC(=O)c2ccc(C(F)(F)P(=O)(O)O)cc2)ccc1OCC1CCCCC1
InChIInChI=1S/C23H27F2N2O6P/c24-23(25,34(30,31)32)18-9-7-17(8-10-18)22(29)27-13-16-6-11-20(19(12-16)21(26)28)33-14-15-4-2-1-3-5-15/h6-12,15H,1-5,13-14H2,(H2,26,28)(H,27,29)(H2,30,31,32)
InChIKeyNZQWBVZQHZDVAZ-UHFFFAOYSA-N
XLogP3.90
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

Krp-101
CID 9825046
(2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid
CID 16220190
2-{[4-Fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218486
5-Fluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218495
[(4-{2-Acetylamino-2-[1-(3-carbamoyl-4-cyclohexylmethoxy-phenyl)-ethylcarbamoyl]-ethyl}-phenyl)-phosphono-methyl]-phosphonic acid
CID 9939269
AP-22408
CID 445561
4,5-Difluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218496
4-Fluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218497
2-({3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methoxy)-5-fluorobenzamide
CID 25218500
Src SH2 inhibitor, 3
CID 11798263
2-(4-Methoxy-3-(4-(trifluoromethyl)benzylcarbamoyl)benzyl)butanoic acid
CID 9822766
2-[4-Methoxy-3-(4-phenoxy-benzylcarbamoyl)-benzyl]-butyric acid
CID 9845736

Frequently Asked Questions

What is the IUPAC name of [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid (CID 10553299) is [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid is NC(=O)c1cc(CNC(=O)c2ccc(C(F)(F)P(=O)(O)O)cc2)ccc1OCC1CCCCC1.
What is the InChIKey of [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is NZQWBVZQHZDVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N2O6P/c24-23(25,34(30,31)32)18-9-7-17(8-10-18)22(29)27-13-16-6-11-20(19(12-16)21(26)28)33-14-15-4-2-1-3-5-15/h6-12,15H,1-5,13-14H2,(H2,26,28)(H,27,29)(H2,30,31,32).
What are the key properties of [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 496.45 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10553299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).