methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate

C23H25FN2O4 — CID 26327809

IUPACmethyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cccc(F)c3)cc2)C1
InChIInChI=1S/C23H25FN2O4/c1-30-22(28)12-11-21(27)26-13-3-5-18(15-26)23(29)25-20-9-7-16(8-10-20)17-4-2-6-19(24)14-17/h2,4,6-10,14,18H,3,5,11-13,15H2,1H3,(H,25,29)/t18-/m0/s1
InChIKeyLSTUUYHFXPIJPE-SFHVURJKSA-N
MW412.46 g/mol
LogP3.62
Rot. Bonds6

About methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 26327809) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID26327809
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Namemethyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cccc(F)c3)cc2)C1
InChIInChI=1S/C23H25FN2O4/c1-30-22(28)12-11-21(27)26-13-3-5-18(15-26)23(29)25-20-9-7-16(8-10-20)17-4-2-6-19(24)14-17/h2,4,6-10,14,18H,3,5,11-13,15H2,1H3,(H,25,29)/t18-/m0/s1
InChIKeyLSTUUYHFXPIJPE-SFHVURJKSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-(cyclopropanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 45236502
(3S)-1-(cyclopentanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 42567058
N-[4-(3-fluorophenyl)phenyl]-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
CID 56700889
(3R)-N-[4-(3-fluorophenyl)phenyl]-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxamide
CID 42522383
(3R)-N-[3-(4-fluorophenyl)phenyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
CID 42595616
N-[4-(3-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
CID 45212597
N-[4-(3-fluorophenyl)phenyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 45208634
(3S)-N-[4-(3-fluorophenyl)phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide
CID 26334195
(3S)-N-[4-(3-methoxyphenyl)phenyl]-1-(3-methylbutanoyl)piperidine-3-carboxamide
CID 25379326
N-[4-(3-fluorophenyl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 45212909
(2R)-N-[4-(3-fluorophenyl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 25376485
methyl 3-[[4-(3-methoxyphenyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 72901973

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate (CID 26327809) is methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cccc(F)c3)cc2)C1.
What is the InChIKey of methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is LSTUUYHFXPIJPE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-30-22(28)12-11-21(27)26-13-3-5-18(15-26)23(29)25-20-9-7-16(8-10-20)17-4-2-6-19(24)14-17/h2,4,6-10,14,18H,3,5,11-13,15H2,1H3,(H,25,29)/t18-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 412.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[[4-(3-fluorophenyl)phenyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 26327809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).