ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C25H32FN3O4 — CID 46330363

IUPACethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)NCc3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C25H32FN3O4/c1-5-33-25(32)21-16(3)22(28-17(21)4)24(31)29-12-10-19(11-13-29)15(2)23(30)27-14-18-6-8-20(26)9-7-18/h6-9,15,19,28H,5,10-14H2,1-4H3,(H,27,30)
InChIKeyNIUSTGOZVHVJPS-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.75
Rot. Bonds7

About ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46330363) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46330363
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Nameethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)NCc3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C25H32FN3O4/c1-5-33-25(32)21-16(3)22(28-17(21)4)24(31)29-12-10-19(11-13-29)15(2)23(30)27-14-18-6-8-20(26)9-7-18/h6-9,15,19,28H,5,10-14H2,1-4H3,(H,27,30)
InChIKeyNIUSTGOZVHVJPS-UHFFFAOYSA-N
XLogP3.75
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-dimethyl-5-[4-[1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330365
ethyl 5-[4-[(2S)-1-[2-(azepan-1-yl)ethylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871417
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043629
ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043502
ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934069
ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787395
ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871405
propan-2-yl 5-[3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067483
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46330363) is ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)NCc3ccc(F)cc3)CC2)c1C.
What is the InChIKey of ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NIUSTGOZVHVJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-5-33-25(32)21-16(3)22(28-17(21)4)24(31)29-12-10-19(11-13-29)15(2)23(30)27-14-18-6-8-20(26)9-7-18/h6-9,15,19,28H,5,10-14H2,1-4H3,(H,27,30).
What are the key properties of ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46330363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).