4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid

C19H20ClF2NO3 — CID 120511969

IUPAC4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NCc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C19H20ClF2NO3/c20-16-11-14(6-8-17(16)26-19(21)22)12-23-15(7-9-18(24)25)10-13-4-2-1-3-5-13/h1-6,8,11,15,19,23H,7,9-10,12H2,(H,24,25)
InChIKeyMDABJXCHZBRKEP-UHFFFAOYSA-N
MW383.82 g/mol
LogP4.51
Rot. Bonds10

About 4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid

4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid (PubChem CID 120511969) has the molecular formula C19H20ClF2NO3 and a molecular weight of 383.82 g/mol. Its IUPAC name is 4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid
PubChem CID120511969
Molecular FormulaC19H20ClF2NO3
Molecular Weight383.82 g/mol
Exact Mass383.11
IUPAC Name4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NCc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C19H20ClF2NO3/c20-16-11-14(6-8-17(16)26-19(21)22)12-23-15(7-9-18(24)25)10-13-4-2-1-3-5-13/h1-6,8,11,15,19,23H,7,9-10,12H2,(H,24,25)
InChIKeyMDABJXCHZBRKEP-UHFFFAOYSA-N
XLogP4.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.82
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid
CID 120512041
4-[[4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511928
4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045862
4-[(4-chloro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120512052
4-[(3,4-dimethoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511858
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
4-[(4-fluoro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120511962
5-phenyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)pentanoic acid
CID 122045767
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028
4-[(5-fluoro-2-methoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 122045765

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid (CID 120511969) is 4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NCc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid?
The InChIKey is MDABJXCHZBRKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2NO3/c20-16-11-14(6-8-17(16)26-19(21)22)12-23-15(7-9-18(24)25)10-13-4-2-1-3-5-13/h1-6,8,11,15,19,23H,7,9-10,12H2,(H,24,25).
What are the key properties of 4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid?
4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid has a molecular weight of 383.82 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 120511969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).