N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid

C23H21ClF3N3O3 — CID 44526007

IUPACN-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)NC1CCN(c2ccnc3cc(Cl)ccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClN3O.C2HF3O2/c22-16-6-7-18-19(13-16)23-10-8-20(18)25-11-9-17(14-25)24-21(26)12-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-8,10,13,17H,9,11-12,14H2,(H,24,26);(H,6,7)
InChIKeyCOSIEFSNXUAZKN-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.46
Rot. Bonds4

About N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid

N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 44526007) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid
PubChem CID44526007
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC NameN-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)NC1CCN(c2ccnc3cc(Cl)ccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClN3O.C2HF3O2/c22-16-6-7-18-19(13-16)23-10-8-20(18)25-11-9-17(14-25)24-21(26)12-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-8,10,13,17H,9,11-12,14H2,(H,24,26);(H,6,7)
InChIKeyCOSIEFSNXUAZKN-UHFFFAOYSA-N
XLogP4.46
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid (CID 44526007) is N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1)NC1CCN(c2ccnc3cc(Cl)ccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is COSIEFSNXUAZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O.C2HF3O2/c22-16-6-7-18-19(13-16)23-10-8-20(18)25-11-9-17(14-25)24-21(26)12-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-8,10,13,17H,9,11-12,14H2,(H,24,26);(H,6,7).
What are the key properties of N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid?
N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 479.89 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).