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

C24H23ClF3N3O4 — CID 44526011

IUPACN-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CC(=O)NC2CCN(c3ccnc4cc(Cl)ccc34)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22ClN3O2.C2HF3O2/c1-28-18-5-2-15(3-6-18)12-22(27)25-17-9-11-26(14-17)21-8-10-24-20-13-16(23)4-7-19(20)21;3-2(4,5)1(6)7/h2-8,10,13,17H,9,11-12,14H2,1H3,(H,25,27);(H,6,7)
InChIKeyPULLUCMCGBTMMH-UHFFFAOYSA-N
MW509.91 g/mol
LogP4.47
Rot. Bonds5

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

N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44526011) has the molecular formula C24H23ClF3N3O4 and a molecular weight of 509.91 g/mol. Its IUPAC name is N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID44526011
Molecular FormulaC24H23ClF3N3O4
Molecular Weight509.91 g/mol
Exact Mass509.13
IUPAC NameN-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CC(=O)NC2CCN(c3ccnc4cc(Cl)ccc34)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22ClN3O2.C2HF3O2/c1-28-18-5-2-15(3-6-18)12-22(27)25-17-9-11-26(14-17)21-8-10-24-20-13-16(23)4-7-19(20)21;3-2(4,5)1(6)7/h2-8,10,13,17H,9,11-12,14H2,1H3,(H,25,27);(H,6,7)
InChIKeyPULLUCMCGBTMMH-UHFFFAOYSA-N
XLogP4.47
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.91
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-methoxybenzamide
CID 24830372
N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]acetamide
CID 49431104
1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea
CID 87694987
2-(4-methoxyphenyl)-N-(1-pyrazolo[1,5-a]pyrimidin-7-ylpyrrolidin-3-yl)acetamide
CID 134798208
(3R,4R)-1-(7-chloroquinolin-4-yl)-4-(hydroxymethyl)piperidin-3-ol
CID 56904897
4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline
CID 80669691
1-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 162624532
4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133774
1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea
CID 25030083
1-[1-[7-(2-methoxyethoxy)quinolin-4-yl]pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 58770607
(3S)-1-(6-methoxyquinolin-4-yl)-N-methylpyrrolidin-3-amine
CID 66954288
2,5-dichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide
CID 24830996

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 44526011) is N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid is COc1ccc(CC(=O)NC2CCN(c3ccnc4cc(Cl)ccc34)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PULLUCMCGBTMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2.C2HF3O2/c1-28-18-5-2-15(3-6-18)12-22(27)25-17-9-11-26(14-17)21-8-10-24-20-13-16(23)4-7-19(20)21;3-2(4,5)1(6)7/h2-8,10,13,17H,9,11-12,14H2,1H3,(H,25,27);(H,6,7).
What are the key properties of N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 509.91 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).