2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide

C23H33F2N5O2 — CID 90984937

IUPAC2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)C(NC(=O)N=C1CCN(C(C)C)CC1=C(N)c1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C23H33F2N5O2/c1-13(2)30-10-9-18(28-22(32)29-20(21(31)27-6)23(3,4)5)15(12-30)19(26)14-7-8-16(24)17(25)11-14/h7-8,11,13,20H,9-10,12,26H2,1-6H3,(H,27,31)(H,29,32)
InChIKeyYNCCOVGVTOTXSA-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.06
Rot. Bonds4

About 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide

2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide (PubChem CID 90984937) has the molecular formula C23H33F2N5O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
PubChem CID90984937
Molecular FormulaC23H33F2N5O2
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Name2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)C(NC(=O)N=C1CCN(C(C)C)CC1=C(N)c1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C23H33F2N5O2/c1-13(2)30-10-9-18(28-22(32)29-20(21(31)27-6)23(3,4)5)15(12-30)19(26)14-7-8-16(24)17(25)11-14/h7-8,11,13,20H,9-10,12,26H2,1-6H3,(H,27,31)(H,29,32)
InChIKeyYNCCOVGVTOTXSA-UHFFFAOYSA-N
XLogP3.06
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
CID 57401194
N-benzyl-2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetamide
CID 3163985
N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 58641330
3-amino-3-[(3R)-3-[3-(benzylamino)-2-oxopiperidin-1-yl]piperidin-1-yl]-2-fluoro-N'-methylprop-2-enimidamide
CID 68385733
N-[(2S)-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 68897601
(3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 68915659
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
(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide
CID 89045105
2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide
CID 90713007
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
The IUPAC name of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide (CID 90984937) is 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide.
What is the SMILES notation for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
The canonical SMILES for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide is CNC(=O)C(NC(=O)N=C1CCN(C(C)C)CC1=C(N)c1ccc(F)c(F)c1)C(C)(C)C.
What is the InChIKey of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
The InChIKey is YNCCOVGVTOTXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N5O2/c1-13(2)30-10-9-18(28-22(32)29-20(21(31)27-6)23(3,4)5)15(12-30)19(26)14-7-8-16(24)17(25)11-14/h7-8,11,13,20H,9-10,12,26H2,1-6H3,(H,27,31)(H,29,32).
What are the key properties of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide has a molecular weight of 449.55 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 90984937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).