N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide

C11H13F6NO5S2 — CID 89253761

IUPACN-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCC1C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F6NO5S2/c1-2-8(19)18-7-5-3-4-6(7)9(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h2,6-7,9H,1,3-5H2,(H,18,19)
InChIKeyLZZUTHJWLOOLPB-UHFFFAOYSA-N
MW417.35 g/mol
LogP1.65
Rot. Bonds5

About N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide

N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide (PubChem CID 89253761) has the molecular formula C11H13F6NO5S2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide
PubChem CID89253761
Molecular FormulaC11H13F6NO5S2
Molecular Weight417.35 g/mol
Exact Mass417.01
IUPAC NameN-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCC1C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F6NO5S2/c1-2-8(19)18-7-5-3-4-6(7)9(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h2,6-7,9H,1,3-5H2,(H,18,19)
InChIKeyLZZUTHJWLOOLPB-UHFFFAOYSA-N
XLogP1.65
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide?
The IUPAC name of N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide (CID 89253761) is N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide.
What is the SMILES notation for N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide?
The canonical SMILES for N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide is C=CC(=O)NC1CCCC1C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide?
The InChIKey is LZZUTHJWLOOLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NO5S2/c1-2-8(19)18-7-5-3-4-6(7)9(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h2,6-7,9H,1,3-5H2,(H,18,19).
What are the key properties of N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide?
N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide has a molecular weight of 417.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 89253761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).