N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C22H22F3N3O — CID 22018977

IUPACN-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)Nc1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIInChI=1S/C22H22F3N3O/c1-14(2)26-20-11-6-16-13-18(9-10-19(16)28-20)27-21(29)12-5-15-3-7-17(8-4-15)22(23,24)25/h3-4,6-11,13-14H,5,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyPAIVXBKJRBEIDF-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.65
Rot. Bonds6

About N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 22018977) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID22018977
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC NameN-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)Nc1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIInChI=1S/C22H22F3N3O/c1-14(2)26-20-11-6-16-13-18(9-10-19(16)28-20)27-21(29)12-5-15-3-7-17(8-4-15)22(23,24)25/h3-4,6-11,13-14H,5,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyPAIVXBKJRBEIDF-UHFFFAOYSA-N
XLogP5.65
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[methyl(propan-2-yl)amino]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 22018999
N-[2-(pyrrolidin-3-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 22018923
N-[2-[methyl-[1-(oxolan-2-yl)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 22019010
N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 22018944
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 22018887
3-[4-[(4-methylphenyl)sulfamoyl]phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 2234602
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 86897509
N-pentan-3-yl-6-(trifluoromethyl)quinolin-2-amine
CID 70133978
N-[6-(trifluoromethyl)naphthalen-2-yl]propanamide
CID 54419998
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113121176
N-(2-propan-2-yl-1,3-benzoxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 46416382

Frequently Asked Questions

What is the IUPAC name of N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 22018977) is N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is CC(C)Nc1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1.
What is the InChIKey of N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PAIVXBKJRBEIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-14(2)26-20-11-6-16-13-18(9-10-19(16)28-20)27-21(29)12-5-15-3-7-17(8-4-15)22(23,24)25/h3-4,6-11,13-14H,5,12H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 401.43 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(propan-2-ylamino)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 22018977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).