N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile

C30H30F3N7O4 — CID 144779466

IUPACN-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile
SMILESCc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(N=O)c1cccc(F)c1.N#Cc1ccnc(N2CCC(O)C2=O)n1
InChIInChI=1S/C21H22F3N3O2.C9H8N4O2/c1-14-5-2-3-8-18(14)19(27(26-29)17-7-4-6-15(22)13-17)20(28)25-16-9-11-21(23,24)12-10-16;10-5-6-1-3-11-9(12-6)13-4-2-7(14)8(13)15/h2-8,13,16,19H,9-12H2,1H3,(H,25,28);1,3,7,14H,2,4H2
InChIKeyLNVYVFOTNJYUDO-UHFFFAOYSA-N
MW609.61 g/mol
LogP4.50
Rot. Bonds7

About N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile

N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile (PubChem CID 144779466) has the molecular formula C30H30F3N7O4 and a molecular weight of 609.61 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile
PubChem CID144779466
Molecular FormulaC30H30F3N7O4
Molecular Weight609.61 g/mol
Exact Mass609.23
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile
SMILESCc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(N=O)c1cccc(F)c1.N#Cc1ccnc(N2CCC(O)C2=O)n1
InChIInChI=1S/C21H22F3N3O2.C9H8N4O2/c1-14-5-2-3-8-18(14)19(27(26-29)17-7-4-6-15(22)13-17)20(28)25-16-9-11-21(23,24)12-10-16;10-5-6-1-3-11-9(12-6)13-4-2-7(14)8(13)15/h2-8,13,16,19H,9-12H2,1H3,(H,25,28);1,3,7,14H,2,4H2
InChIKeyLNVYVFOTNJYUDO-UHFFFAOYSA-N
XLogP4.50
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.61
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile (CID 144779466) is N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile is Cc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(N=O)c1cccc(F)c1.N#Cc1ccnc(N2CCC(O)C2=O)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile?
The InChIKey is LNVYVFOTNJYUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2.C9H8N4O2/c1-14-5-2-3-8-18(14)19(27(26-29)17-7-4-6-15(22)13-17)20(28)25-16-9-11-21(23,24)12-10-16;10-5-6-1-3-11-9(12-6)13-4-2-7(14)8(13)15/h2-8,13,16,19H,9-12H2,1H3,(H,25,28);1,3,7,14H,2,4H2.
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile?
N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile has a molecular weight of 609.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 144779466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).