2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide

C22H30F3N5O3 — CID 90713007

IUPAC2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide
SMILESCN1CCC(=C(N)c2cc(F)c(F)cc2F)C(=NC(=O)NC(C(=O)NCCO)C(C)(C)C)C1
InChIInChI=1S/C22H30F3N5O3/c1-22(2,3)19(20(32)27-6-8-31)29-21(33)28-17-11-30(4)7-5-12(17)18(26)13-9-15(24)16(25)10-14(13)23/h9-10,19,31H,5-8,11,26H2,1-4H3,(H,27,32)(H,29,33)
InChIKeyCWKOEEFABNPLBP-UHFFFAOYSA-N
MW469.51 g/mol
LogP1.78
Rot. Bonds5

About 2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide

2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide (PubChem CID 90713007) has the molecular formula C22H30F3N5O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide
PubChem CID90713007
Molecular FormulaC22H30F3N5O3
Molecular Weight469.51 g/mol
Exact Mass469.23
IUPAC Name2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide
SMILESCN1CCC(=C(N)c2cc(F)c(F)cc2F)C(=NC(=O)NC(C(=O)NCCO)C(C)(C)C)C1
InChIInChI=1S/C22H30F3N5O3/c1-22(2,3)19(20(32)27-6-8-31)29-21(33)28-17-11-30(4)7-5-12(17)18(26)13-9-15(24)16(25)10-14(13)23/h9-10,19,31H,5-8,11,26H2,1-4H3,(H,27,32)(H,29,33)
InChIKeyCWKOEEFABNPLBP-UHFFFAOYSA-N
XLogP1.78
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 89045019
1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 89045103
1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3R)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 89045107
1-[3-[Amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 90729880
1-[3-[Amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 90797402
2-[[2-[Amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide
CID 90810225
2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
CID 90819074
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
CID 90858304
1-[3-[Amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 90898428
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
CID 90984937
1-[3-[Amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 91109983
1-[3-[Amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(3-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 91156739

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide?
The IUPAC name of 2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide (CID 90713007) is 2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide?
The canonical SMILES for 2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide is CN1CCC(=C(N)c2cc(F)c(F)cc2F)C(=NC(=O)NC(C(=O)NCCO)C(C)(C)C)C1.
What is the InChIKey of 2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide?
The InChIKey is CWKOEEFABNPLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O3/c1-22(2,3)19(20(32)27-6-8-31)29-21(33)28-17-11-30(4)7-5-12(17)18(26)13-9-15(24)16(25)10-14(13)23/h9-10,19,31H,5-8,11,26H2,1-4H3,(H,27,32)(H,29,33).
What are the key properties of 2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide?
2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide has a molecular weight of 469.51 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 90713007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).