N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

C22H20F3N3O2 — CID 156785678

IUPACN-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESC[C@H](NC(=O)c1cnc2c(-c3ccc(C(F)(F)F)cc3)cccc2c1)C1(O)CNC1
InChIInChI=1S/C22H20F3N3O2/c1-13(21(30)11-26-12-21)28-20(29)16-9-15-3-2-4-18(19(15)27-10-16)14-5-7-17(8-6-14)22(23,24)25/h2-10,13,26,30H,11-12H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyRSFFKTSQULLBTN-ZDUSSCGKSA-N
MW415.42 g/mol
LogP3.37
Rot. Bonds4

About N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 156785678) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID156785678
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESC[C@H](NC(=O)c1cnc2c(-c3ccc(C(F)(F)F)cc3)cccc2c1)C1(O)CNC1
InChIInChI=1S/C22H20F3N3O2/c1-13(21(30)11-26-12-21)28-20(29)16-9-15-3-2-4-18(19(15)27-10-16)14-5-7-17(8-6-14)22(23,24)25/h2-10,13,26,30H,11-12H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyRSFFKTSQULLBTN-ZDUSSCGKSA-N
XLogP3.37
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(8-fluoroquinoline-3-carbonyl)amino]propanoic acid
CID 110489629
N-[(2S)-1-methoxypropan-2-yl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155214032
N-propan-2-yl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10277298
N-[(1S)-1-(3-fluoroazetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213896
N-[(1S)-1-(2H-tetrazol-5-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 151494065
N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155214162
N-[(2R)-1-hydroxypropan-2-yl]-8-spiro[2.5]oct-6-en-6-ylquinoline-3-carboxamide
CID 169199905
N-[(1S)-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 147223131
N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide
CID 175540787
N-[1-(oxetan-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 148790722
N-[(1R)-1-pyridin-2-ylpropyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155262090
N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 156785637

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 156785678) is N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is C[C@H](NC(=O)c1cnc2c(-c3ccc(C(F)(F)F)cc3)cccc2c1)C1(O)CNC1.
What is the InChIKey of N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is RSFFKTSQULLBTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-13(21(30)11-26-12-21)28-20(29)16-9-15-3-2-4-18(19(15)27-10-16)14-5-7-17(8-6-14)22(23,24)25/h2-10,13,26,30H,11-12H2,1H3,(H,28,29)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 156785678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).