3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid

C28H39F3NO4P — CID 78324857

IUPAC3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(CCCCCC2(c3ccccc3)CCCCC2)c(OC(F)(F)F)c1
InChIInChI=1S/C28H39F3NO4P/c29-28(30,31)36-26-21-23(22-32-19-10-20-37(33,34)35)14-15-24(26)11-4-2-7-16-27(17-8-3-9-18-27)25-12-5-1-6-13-25/h1,5-6,12-15,21,32H,2-4,7-11,16-20,22H2,(H2,33,34,35)
InChIKeyUGDIGBVNMFZDNQ-UHFFFAOYSA-N
MW541.59 g/mol
LogP7.25
Rot. Bonds14

About 3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid

3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid (PubChem CID 78324857) has the molecular formula C28H39F3NO4P and a molecular weight of 541.59 g/mol. Its IUPAC name is 3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
PubChem CID78324857
Molecular FormulaC28H39F3NO4P
Molecular Weight541.59 g/mol
Exact Mass541.26
IUPAC Name3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(CCCCCC2(c3ccccc3)CCCCC2)c(OC(F)(F)F)c1
InChIInChI=1S/C28H39F3NO4P/c29-28(30,31)36-26-21-23(22-32-19-10-20-37(33,34)35)14-15-24(26)11-4-2-7-16-27(17-8-3-9-18-27)25-12-5-1-6-13-25/h1,5-6,12-15,21,32H,2-4,7-11,16-20,22H2,(H2,33,34,35)
InChIKeyUGDIGBVNMFZDNQ-UHFFFAOYSA-N
XLogP7.25
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-chloro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78324241
3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323292
3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid
CID 78320469
3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 90218654
3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399587
3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218474
3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218511
3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid
CID 78324859
3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid
CID 78322356
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
N,N-dimethyl-4-[[2-(1-phenylcyclohexyl)ethylamino]methyl]aniline
CID 39337165
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid (CID 78324857) is 3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(CCCCCC2(c3ccccc3)CCCCC2)c(OC(F)(F)F)c1.
What is the InChIKey of 3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid?
The InChIKey is UGDIGBVNMFZDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3NO4P/c29-28(30,31)36-26-21-23(22-32-19-10-20-37(33,34)35)14-15-24(26)11-4-2-7-16-27(17-8-3-9-18-27)25-12-5-1-6-13-25/h1,5-6,12-15,21,32H,2-4,7-11,16-20,22H2,(H2,33,34,35).
What are the key properties of 3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid?
3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid has a molecular weight of 541.59 g/mol, XLogP of 7.25, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78324857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).