ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate

C26H28FNO2 — CID 18396987

IUPACethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate
SMILESCCOC(=O)C[C@H](C(C)c1ccccc1)N(Cc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C26H28FNO2/c1-3-30-26(29)18-25(20(2)22-13-8-5-9-14-22)28(19-21-11-6-4-7-12-21)24-16-10-15-23(27)17-24/h4-17,20,25H,3,18-19H2,1-2H3/t20?,25-/m1/s1
InChIKeyGQXJEXYCGRKRPE-GBAXHLBXSA-N
MW405.51 g/mol
LogP5.96
Rot. Bonds9

About ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate

ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate (PubChem CID 18396987) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate
PubChem CID18396987
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Nameethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate
SMILESCCOC(=O)C[C@H](C(C)c1ccccc1)N(Cc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C26H28FNO2/c1-3-30-26(29)18-25(20(2)22-13-8-5-9-14-22)28(19-21-11-6-4-7-12-21)24-16-10-15-23(27)17-24/h4-17,20,25H,3,18-19H2,1-2H3/t20?,25-/m1/s1
InChIKeyGQXJEXYCGRKRPE-GBAXHLBXSA-N
XLogP5.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl [anilino(phenyl)methyl]malonate
CID 2899272
Diethyl 2-[phenyl-(4-phenylpiperazin-1-yl)methyl]propanedioate
CID 261339
ethyl 1-(4-fluorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 11439125
ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483891
ethyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 45483899
methyl 3-[4-[(2S,3R)-1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate
CID 44339095
Benzenepropanoic acid, 4-(diphenylamino)-, methyl ester
CID 117082
2(3H)-Furanone, dihydro-4-phenyl-3-((4-phenyl-1-piperazinyl)methyl)-
CID 3062958
Ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4166764
Ethyl 4-[4-(dihexadecylamino)phenyl]butanoate
CID 44280124
methyl 2-[4-[(2S,3R)-1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetate
CID 44338786
3-[4-[(2S,3R)-1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoic acid
CID 44339094

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate?
The IUPAC name of ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate (CID 18396987) is ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate.
What is the SMILES notation for ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate?
The canonical SMILES for ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate is CCOC(=O)C[C@H](C(C)c1ccccc1)N(Cc1ccccc1)c1cccc(F)c1.
What is the InChIKey of ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate?
The InChIKey is GQXJEXYCGRKRPE-GBAXHLBXSA-N. The full InChI is InChI=1S/C26H28FNO2/c1-3-30-26(29)18-25(20(2)22-13-8-5-9-14-22)28(19-21-11-6-4-7-12-21)24-16-10-15-23(27)17-24/h4-17,20,25H,3,18-19H2,1-2H3/t20?,25-/m1/s1.
What are the key properties of ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate?
ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate has a molecular weight of 405.51 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(N-benzyl-3-fluoroanilino)-4-phenylpentanoate is sourced from PubChem (CID 18396987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).