2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid

C25H26F3N5O5 — CID 134584064

IUPAC2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CC3(CCN(C(=O)O)CC3)C2)c2ccccc2)c(F)c1
InChIInChI=1S/C25H26F3N5O5/c26-19-12-16(21(34)29-30-22(35)20(27)28)6-7-17(19)13-33(18-4-2-1-3-5-18)23(36)32-14-25(15-32)8-10-31(11-9-25)24(37)38/h1-7,12,20H,8-11,13-15H2,(H,29,34)(H,30,35)(H,37,38)
InChIKeyUFOJOUJCBKWSOM-UHFFFAOYSA-N
MW533.51 g/mol
LogP3.05
Rot. Bonds5

About 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid

2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 134584064) has the molecular formula C25H26F3N5O5 and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
PubChem CID134584064
Molecular FormulaC25H26F3N5O5
Molecular Weight533.51 g/mol
Exact Mass533.19
IUPAC Name2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CC3(CCN(C(=O)O)CC3)C2)c2ccccc2)c(F)c1
InChIInChI=1S/C25H26F3N5O5/c26-19-12-16(21(34)29-30-22(35)20(27)28)6-7-17(19)13-33(18-4-2-1-3-5-18)23(36)32-14-25(15-32)8-10-31(11-9-25)24(37)38/h1-7,12,20H,8-11,13-15H2,(H,29,34)(H,30,35)(H,37,38)
InChIKeyUFOJOUJCBKWSOM-UHFFFAOYSA-N
XLogP3.05
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
CID 151893523
tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 140894904
tert-butyl 2-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 158588457
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-N-(4-pyridin-4-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894530
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894690
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894353
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide
CID 158447662
N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide
CID 134584700
methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate
CID 160527774
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide
CID 134584424
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide
CID 175162031

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid (CID 134584064) is 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid is O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CC3(CCN(C(=O)O)CC3)C2)c2ccccc2)c(F)c1.
What is the InChIKey of 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is UFOJOUJCBKWSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O5/c26-19-12-16(21(34)29-30-22(35)20(27)28)6-7-17(19)13-33(18-4-2-1-3-5-18)23(36)32-14-25(15-32)8-10-31(11-9-25)24(37)38/h1-7,12,20H,8-11,13-15H2,(H,29,34)(H,30,35)(H,37,38).
What are the key properties of 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 533.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 134584064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).