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

C23H28F3N3O4 — CID 157117521

IUPACN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.C2HF3O2/c1-15-12-18(5-6-20(15)22-21(25)17-8-11-26-14-17)23-10-7-19(13-23)24-9-3-4-16(24)2;3-2(4,5)1(6)7/h5-6,8,11-12,14,16,19H,3-4,7,9-10,13H2,1-2H3,(H,22,25);(H,6,7)/t16-,19-;/m0./s1
InChIKeyWOLOMUFCOPDORK-QSVLQNJRSA-N
MW467.49 g/mol
LogP4.54
Rot. Bonds4

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

N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 157117521) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID157117521
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC NameN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.C2HF3O2/c1-15-12-18(5-6-20(15)22-21(25)17-8-11-26-14-17)23-10-7-19(13-23)24-9-3-4-16(24)2;3-2(4,5)1(6)7/h5-6,8,11-12,14,16,19H,3-4,7,9-10,13H2,1-2H3,(H,22,25);(H,6,7)/t16-,19-;/m0./s1
InChIKeyWOLOMUFCOPDORK-QSVLQNJRSA-N
XLogP4.54
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (CID 157117521) is N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WOLOMUFCOPDORK-QSVLQNJRSA-N. The full InChI is InChI=1S/C21H27N3O2.C2HF3O2/c1-15-12-18(5-6-20(15)22-21(25)17-8-11-26-14-17)23-10-7-19(13-23)24-9-3-4-16(24)2;3-2(4,5)1(6)7/h5-6,8,11-12,14,16,19H,3-4,7,9-10,13H2,1-2H3,(H,22,25);(H,6,7)/t16-,19-;/m0./s1.
What are the key properties of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157117521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).