N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid

C23H29F3N3O4+ — CID 66625133

IUPACN-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc([N+]2(N3CCC[C@@H]3C)CCCC2)ccc1NC(=O)c1ccoc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.C2HF3O2/c1-16-14-19(7-8-20(16)22-21(25)18-9-13-26-15-18)24(11-3-4-12-24)23-10-5-6-17(23)2;3-2(4,5)1(6)7/h7-9,13-15,17H,3-6,10-12H2,1-2H3;(H,6,7)/p+1/t17-;/m0./s1
InChIKeyBGDOYUJOHKJLDN-LMOVPXPDSA-O
MW468.50 g/mol
LogP4.97
Rot. Bonds4

About N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66625133) has the molecular formula C23H29F3N3O4+ and a molecular weight of 468.50 g/mol. Its IUPAC name is N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66625133
Molecular FormulaC23H29F3N3O4+
Molecular Weight468.50 g/mol
Exact Mass468.21
IUPAC NameN-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc([N+]2(N3CCC[C@@H]3C)CCCC2)ccc1NC(=O)c1ccoc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.C2HF3O2/c1-16-14-19(7-8-20(16)22-21(25)18-9-13-26-15-18)24(11-3-4-12-24)23-10-5-6-17(23)2;3-2(4,5)1(6)7/h7-9,13-15,17H,3-6,10-12H2,1-2H3;(H,6,7)/p+1/t17-;/m0./s1
InChIKeyBGDOYUJOHKJLDN-LMOVPXPDSA-O
XLogP4.97
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (CID 66625133) is N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc([N+]2(N3CCC[C@@H]3C)CCCC2)ccc1NC(=O)c1ccoc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BGDOYUJOHKJLDN-LMOVPXPDSA-O. The full InChI is InChI=1S/C21H27N3O2.C2HF3O2/c1-16-14-19(7-8-20(16)22-21(25)18-9-13-26-15-18)24(11-3-4-12-24)23-10-5-6-17(23)2;3-2(4,5)1(6)7/h7-9,13-15,17H,3-6,10-12H2,1-2H3;(H,6,7)/p+1/t17-;/m0./s1.
What are the key properties of N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.50 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[1-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-ium-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66625133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).