ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide

C27H32F4N4O3S — CID 144826750

IUPACethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide
SMILESCC.CC1CCCN1S(=O)(=O)c1ccc(F)cc1.Cc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC=O)n1
InChIInChI=1S/C14H12F3N3O.C11H14FNO2S.C2H6/c1-9-4-11(5-12(20-9)7-18-8-21)10-2-3-13(19-6-10)14(15,16)17;1-9-3-2-8-13(9)16(14,15)11-6-4-10(12)5-7-11;1-2/h2-6,8H,7H2,1H3,(H,18,21);4-7,9H,2-3,8H2,1H3;1-2H3
InChIKeyPIHIEOVLLLCPLO-UHFFFAOYSA-N
MW568.64 g/mol
LogP5.74
Rot. Bonds6

About ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide

ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide (PubChem CID 144826750) has the molecular formula C27H32F4N4O3S and a molecular weight of 568.64 g/mol. Its IUPAC name is ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide.

Molecular Properties

Compound Nameethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide
PubChem CID144826750
Molecular FormulaC27H32F4N4O3S
Molecular Weight568.64 g/mol
Exact Mass568.21
IUPAC Nameethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide
SMILESCC.CC1CCCN1S(=O)(=O)c1ccc(F)cc1.Cc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC=O)n1
InChIInChI=1S/C14H12F3N3O.C11H14FNO2S.C2H6/c1-9-4-11(5-12(20-9)7-18-8-21)10-2-3-13(19-6-10)14(15,16)17;1-9-3-2-8-13(9)16(14,15)11-6-4-10(12)5-7-11;1-2/h2-6,8H,7H2,1H3,(H,18,21);4-7,9H,2-3,8H2,1H3;1-2H3
InChIKeyPIHIEOVLLLCPLO-UHFFFAOYSA-N
XLogP5.74
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide?
The IUPAC name of ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide (CID 144826750) is ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide.
What is the SMILES notation for ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide?
The canonical SMILES for ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide is CC.CC1CCCN1S(=O)(=O)c1ccc(F)cc1.Cc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC=O)n1.
What is the InChIKey of ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide?
The InChIKey is PIHIEOVLLLCPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O.C11H14FNO2S.C2H6/c1-9-4-11(5-12(20-9)7-18-8-21)10-2-3-13(19-6-10)14(15,16)17;1-9-3-2-8-13(9)16(14,15)11-6-4-10(12)5-7-11;1-2/h2-6,8H,7H2,1H3,(H,18,21);4-7,9H,2-3,8H2,1H3;1-2H3.
What are the key properties of ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide?
ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide has a molecular weight of 568.64 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine;N-[[6-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]formamide is sourced from PubChem (CID 144826750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).