1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide

C23H28F4N5O3S+ — CID 123341112

IUPAC1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide
SMILES[H]/N=C/C1CC(N2CCCC2CF)CCC1[N+]1=C(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)C(C(N)=O)=C1
InChIInChI=1S/C23H27F4N5O3S/c24-11-17-2-1-9-31(17)16-5-8-20(14(10-16)12-28)32-13-19(21(29)33)22(32)30-15-3-6-18(7-4-15)36(34,35)23(25,26)27/h3-4,6-7,12-14,16-17,20,28H,1-2,5,8-11H2,(H2,29,33)/p+1/b28-12+
InChIKeyVUXQDUMCROFNJN-KVSWJAHQSA-O
MW530.57 g/mol
LogP2.81
Rot. Bonds7

About 1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide

1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide (PubChem CID 123341112) has the molecular formula C23H28F4N5O3S+ and a molecular weight of 530.57 g/mol. Its IUPAC name is 1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide
PubChem CID123341112
Molecular FormulaC23H28F4N5O3S+
Molecular Weight530.57 g/mol
Exact Mass530.18
IUPAC Name1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide
SMILES[H]/N=C/C1CC(N2CCCC2CF)CCC1[N+]1=C(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)C(C(N)=O)=C1
InChIInChI=1S/C23H27F4N5O3S/c24-11-17-2-1-9-31(17)16-5-8-20(14(10-16)12-28)32-13-19(21(29)33)22(32)30-15-3-6-18(7-4-15)36(34,35)23(25,26)27/h3-4,6-7,12-14,16-17,20,28H,1-2,5,8-11H2,(H2,29,33)/p+1/b28-12+
InChIKeyVUXQDUMCROFNJN-KVSWJAHQSA-O
XLogP2.81
TPSA119.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide?
The IUPAC name of 1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide (CID 123341112) is 1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide.
What is the SMILES notation for 1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide?
The canonical SMILES for 1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide is [H]/N=C/C1CC(N2CCCC2CF)CCC1[N+]1=C(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)C(C(N)=O)=C1.
What is the InChIKey of 1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide?
The InChIKey is VUXQDUMCROFNJN-KVSWJAHQSA-O. The full InChI is InChI=1S/C23H27F4N5O3S/c24-11-17-2-1-9-31(17)16-5-8-20(14(10-16)12-28)32-13-19(21(29)33)22(32)30-15-3-6-18(7-4-15)36(34,35)23(25,26)27/h3-4,6-7,12-14,16-17,20,28H,1-2,5,8-11H2,(H2,29,33)/p+1/b28-12+.
What are the key properties of 1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide?
1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide is sourced from PubChem (CID 123341112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).