1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one

C24H32F3N3O — CID 47052606

IUPAC1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC(NCc2cc(C)n(-c3ccc(F)c(F)c3F)c2C)CC1
InChIInChI=1S/C24H32F3N3O/c1-5-17(6-2)24(31)29-11-9-19(10-12-29)28-14-18-13-15(3)30(16(18)4)21-8-7-20(25)22(26)23(21)27/h7-8,13,17,19,28H,5-6,9-12,14H2,1-4H3
InChIKeyZMBHKDGNWUMHNR-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.03
Rot. Bonds7

About 1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one

1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one (PubChem CID 47052606) has the molecular formula C24H32F3N3O and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one
PubChem CID47052606
Molecular FormulaC24H32F3N3O
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC Name1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC(NCc2cc(C)n(-c3ccc(F)c(F)c3F)c2C)CC1
InChIInChI=1S/C24H32F3N3O/c1-5-17(6-2)24(31)29-11-9-19(10-12-29)28-14-18-13-15(3)30(16(18)4)21-8-7-20(25)22(26)23(21)27/h7-8,13,17,19,28H,5-6,9-12,14H2,1-4H3
InChIKeyZMBHKDGNWUMHNR-UHFFFAOYSA-N
XLogP5.03
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride
CID 47052603
1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 115761707
2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one
CID 78895211
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 132968728
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
2,5-dichloro-N-[1-(2-ethylbutanoyl)piperidin-4-yl]benzamide
CID 108554619
1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 103948101
1-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434832
N-(3,4-difluorophenyl)-1-(2-ethylbutanoyl)piperidine-4-carboxamide
CID 113008986
1-[4-[(2-hydroxy-5-methylphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 63324768
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635
1-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434840

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one (CID 47052606) is 1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCC(NCc2cc(C)n(-c3ccc(F)c(F)c3F)c2C)CC1.
What is the InChIKey of 1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one?
The InChIKey is ZMBHKDGNWUMHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O/c1-5-17(6-2)24(31)29-11-9-19(10-12-29)28-14-18-13-15(3)30(16(18)4)21-8-7-20(25)22(26)23(21)27/h7-8,13,17,19,28H,5-6,9-12,14H2,1-4H3.
What are the key properties of 1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one?
1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one has a molecular weight of 435.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 47052606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).