1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea

C28H41F4N5O4S — CID 66818436

IUPAC1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
SMILESCc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C(F)CCCCCCCC(F)(F)F)NC2=O
InChIInChI=1S/C28H41F4N5O4S/c1-19-17-21(36(3)26(33)39)18-20(2)22(19)10-16-42(40,41)37-14-12-27(13-15-37)25(38)34-24(35-27)23(29)9-7-5-4-6-8-11-28(30,31)32/h17-18,23H,4-16H2,1-3H3,(H2,33,39)(H,34,35,38)
InChIKeyZNQGNPVZIWMJHA-UHFFFAOYSA-N
MW619.73 g/mol
LogP4.68
Rot. Bonds13

About 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea

1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (PubChem CID 66818436) has the molecular formula C28H41F4N5O4S and a molecular weight of 619.73 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
PubChem CID66818436
Molecular FormulaC28H41F4N5O4S
Molecular Weight619.73 g/mol
Exact Mass619.28
IUPAC Name1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
SMILESCc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C(F)CCCCCCCC(F)(F)F)NC2=O
InChIInChI=1S/C28H41F4N5O4S/c1-19-17-21(36(3)26(33)39)18-20(2)22(19)10-16-42(40,41)37-14-12-27(13-15-37)25(38)34-24(35-27)23(29)9-7-5-4-6-8-11-28(30,31)32/h17-18,23H,4-16H2,1-3H3,(H2,33,39)(H,34,35,38)
InChIKeyZNQGNPVZIWMJHA-UHFFFAOYSA-N
XLogP4.68
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.73
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
The IUPAC name of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (CID 66818436) is 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
The canonical SMILES for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C(F)CCCCCCCC(F)(F)F)NC2=O.
What is the InChIKey of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
The InChIKey is ZNQGNPVZIWMJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F4N5O4S/c1-19-17-21(36(3)26(33)39)18-20(2)22(19)10-16-42(40,41)37-14-12-27(13-15-37)25(38)34-24(35-27)23(29)9-7-5-4-6-8-11-28(30,31)32/h17-18,23H,4-16H2,1-3H3,(H2,33,39)(H,34,35,38).
What are the key properties of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?
1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea has a molecular weight of 619.73 g/mol, XLogP of 4.68, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-(1,9,9,9-tetrafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is sourced from PubChem (CID 66818436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).