1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea

C25H35F2N5O2 — CID 91302306

IUPAC1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
SMILESCCN1CCC(=NC(=O)NC(C(=O)N2CCCC2)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H35F2N5O2/c1-5-31-13-10-20(17(15-31)21(28)16-8-9-18(26)19(27)14-16)29-24(34)30-22(25(2,3)4)23(33)32-11-6-7-12-32/h8-9,14,22H,5-7,10-13,15,28H2,1-4H3,(H,30,34)
InChIKeyGDFKWYMPCQMVKZ-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.55
Rot. Bonds4

About 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea

1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea (PubChem CID 91302306) has the molecular formula C25H35F2N5O2 and a molecular weight of 475.58 g/mol. Its IUPAC name is 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
PubChem CID91302306
Molecular FormulaC25H35F2N5O2
Molecular Weight475.58 g/mol
Exact Mass475.28
IUPAC Name1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
SMILESCCN1CCC(=NC(=O)NC(C(=O)N2CCCC2)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H35F2N5O2/c1-5-31-13-10-20(17(15-31)21(28)16-8-9-18(26)19(27)14-16)29-24(34)30-22(25(2,3)4)23(33)32-11-6-7-12-32/h8-9,14,22H,5-7,10-13,15,28H2,1-4H3,(H,30,34)
InChIKeyGDFKWYMPCQMVKZ-UHFFFAOYSA-N
XLogP3.55
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-N~1~-(3-fluorobenzyl)-2-(piperidinocarbonyl)-1-pyrrolidinecarboxamide
CID 110875998
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CID 91910929
US20250002493, Embodiment 40
CID 175664852
3-[1-[(2,6-Difluorophenyl)methyl]piperidin-3-yl]-1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 136527206
(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
N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2-benzyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 70308712
(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
1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 89045109
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 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea (CID 91302306) is 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea.
What is the SMILES notation for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The canonical SMILES for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea is CCN1CCC(=NC(=O)NC(C(=O)N2CCCC2)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The InChIKey is GDFKWYMPCQMVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O2/c1-5-31-13-10-20(17(15-31)21(28)16-8-9-18(26)19(27)14-16)29-24(34)30-22(25(2,3)4)23(33)32-11-6-7-12-32/h8-9,14,22H,5-7,10-13,15,28H2,1-4H3,(H,30,34).
What are the key properties of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea has a molecular weight of 475.58 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea is sourced from PubChem (CID 91302306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).