N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide

C20H18F3N3O — CID 94886643

IUPACN-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide
SMILESO=C(N[C@H]1CCN(CC(F)(F)F)C1)c1cc2ccccc2c2cccnc12
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)12-26-9-7-14(11-26)25-19(27)17-10-13-4-1-2-5-15(13)16-6-3-8-24-18(16)17/h1-6,8,10,14H,7,9,11-12H2,(H,25,27)/t14-/m0/s1
InChIKeyFOJYLXRSUQKUAJ-AWEZNQCLSA-N
MW373.38 g/mol
LogP3.75
Rot. Bonds3

About N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide

N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide (PubChem CID 94886643) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide
PubChem CID94886643
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC NameN-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide
SMILESO=C(N[C@H]1CCN(CC(F)(F)F)C1)c1cc2ccccc2c2cccnc12
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)12-26-9-7-14(11-26)25-19(27)17-10-13-4-1-2-5-15(13)16-6-3-8-24-18(16)17/h1-6,8,10,14H,7,9,11-12H2,(H,25,27)/t14-/m0/s1
InChIKeyFOJYLXRSUQKUAJ-AWEZNQCLSA-N
XLogP3.75
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminocyclohexyl)benzo[f]quinoline-5-carboxamide;dihydrochloride
CID 119477643
N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]benzo[f]quinoline-5-carboxamide
CID 119032835
N-(1,1-dioxothiolan-3-yl)benzo[f]quinoline-5-carboxamide
CID 71895819
N-(2,6-dimethyloxan-4-yl)benzo[f]quinoline-5-carboxamide
CID 119033670
N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-indazole-4-carboxamide
CID 94821910
2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913831
3-hydroxy-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 94889885
N-[2-(3,5-difluorophenyl)ethyl]benzo[f]quinoline-5-carboxamide
CID 60610166
1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914116
N-[(3R)-1-benzylpyrrolidin-3-yl]isoquinoline-1-carboxamide
CID 95254725
N-(1-piperidin-1-ylpropan-2-yl)benzo[f]quinoline-5-carboxamide
CID 78896749
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide?
The IUPAC name of N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide (CID 94886643) is N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide?
The canonical SMILES for N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide is O=C(N[C@H]1CCN(CC(F)(F)F)C1)c1cc2ccccc2c2cccnc12.
What is the InChIKey of N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide?
The InChIKey is FOJYLXRSUQKUAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F3N3O/c21-20(22,23)12-26-9-7-14(11-26)25-19(27)17-10-13-4-1-2-5-15(13)16-6-3-8-24-18(16)17/h1-6,8,10,14H,7,9,11-12H2,(H,25,27)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide?
N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide has a molecular weight of 373.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzo[f]quinoline-5-carboxamide is sourced from PubChem (CID 94886643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).