N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide

C22H19F5N4O — CID 58227962

IUPACN-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)C1)c1cccc2ncccc12
InChIInChI=1S/C22H19F5N4O/c23-21(24)8-10-31(13-21)18(14-6-7-19(29-11-14)22(25,26)27)12-30-20(32)16-3-1-5-17-15(16)4-2-9-28-17/h1-7,9,11,18H,8,10,12-13H2,(H,30,32)
InChIKeyOJNLOAYTHXRQTF-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.46
Rot. Bonds5

About N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide

N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide (PubChem CID 58227962) has the molecular formula C22H19F5N4O and a molecular weight of 450.41 g/mol. Its IUPAC name is N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide
PubChem CID58227962
Molecular FormulaC22H19F5N4O
Molecular Weight450.41 g/mol
Exact Mass450.15
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)C1)c1cccc2ncccc12
InChIInChI=1S/C22H19F5N4O/c23-21(24)8-10-31(13-21)18(14-6-7-19(29-11-14)22(25,26)27)12-30-20(32)16-3-1-5-17-15(16)4-2-9-28-17/h1-7,9,11,18H,8,10,12-13H2,(H,30,32)
InChIKeyOJNLOAYTHXRQTF-UHFFFAOYSA-N
XLogP4.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide
CID 134404918
N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
CID 159795838
N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide
CID 58228479
N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
CID 58228206
[2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid
CID 174755263
(2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide
CID 144603710
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 162557905
6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide
CID 143883953
2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 123217957
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]quinoline-4-carboxamide
CID 112821597
N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228250
N-(2-hydroxy-2-naphthalen-2-ylethyl)quinoline-5-carboxamide
CID 111112184

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide?
The IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide (CID 58227962) is N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)C1)c1cccc2ncccc12.
What is the InChIKey of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide?
The InChIKey is OJNLOAYTHXRQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O/c23-21(24)8-10-31(13-21)18(14-6-7-19(29-11-14)22(25,26)27)12-30-20(32)16-3-1-5-17-15(16)4-2-9-28-17/h1-7,9,11,18H,8,10,12-13H2,(H,30,32).
What are the key properties of N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide?
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide has a molecular weight of 450.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).