N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile

C28H31F10N5O3S — CID 156892522

IUPACN-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile
SMILESCN(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cnccc1C(F)(F)F.COC1CC(C=O)N(C#N)C1
InChIInChI=1S/C21H21F10N3OS.C7H10N2O2/c1-34(14-2-4-15(5-3-14)36(27,28,29,30)31)18(16-12-32-11-8-17(16)21(24,25)26)19(35)33-13-6-9-20(22,23)10-7-13;1-11-7-2-6(4-10)9(3-7)5-8/h2-5,8,11-13,18H,6-7,9-10H2,1H3,(H,33,35);4,6-7H,2-3H2,1H3
InChIKeyDNCFCUYTBLDBRY-UHFFFAOYSA-N
MW707.64 g/mol
LogP7.39
Rot. Bonds8

About N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile

N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile (PubChem CID 156892522) has the molecular formula C28H31F10N5O3S and a molecular weight of 707.64 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile
PubChem CID156892522
Molecular FormulaC28H31F10N5O3S
Molecular Weight707.64 g/mol
Exact Mass707.20
IUPAC NameN-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile
SMILESCN(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cnccc1C(F)(F)F.COC1CC(C=O)N(C#N)C1
InChIInChI=1S/C21H21F10N3OS.C7H10N2O2/c1-34(14-2-4-15(5-3-14)36(27,28,29,30)31)18(16-12-32-11-8-17(16)21(24,25)26)19(35)33-13-6-9-20(22,23)10-7-13;1-11-7-2-6(4-10)9(3-7)5-8/h2-5,8,11-13,18H,6-7,9-10H2,1H3,(H,33,35);4,6-7H,2-3H2,1H3
InChIKeyDNCFCUYTBLDBRY-UHFFFAOYSA-N
XLogP7.39
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.64
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile (CID 156892522) is N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile is CN(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cnccc1C(F)(F)F.COC1CC(C=O)N(C#N)C1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile?
The InChIKey is DNCFCUYTBLDBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F10N3OS.C7H10N2O2/c1-34(14-2-4-15(5-3-14)36(27,28,29,30)31)18(16-12-32-11-8-17(16)21(24,25)26)19(35)33-13-6-9-20(22,23)10-7-13;1-11-7-2-6(4-10)9(3-7)5-8/h2-5,8,11-13,18H,6-7,9-10H2,1H3,(H,33,35);4,6-7H,2-3H2,1H3.
What are the key properties of N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile?
N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile has a molecular weight of 707.64 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-[N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-methoxypyrrolidine-1-carbonitrile is sourced from PubChem (CID 156892522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).