N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride

C22H30Cl2F3N3O2 — CID 25115977

IUPACN-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride
SMILESCC(C)N(C(=O)c1cc(OCCCC(F)(F)F)c2ccccc2n1)[C@@H]1CCCNC1.Cl.Cl
InChIInChI=1S/C22H28F3N3O2.2ClH/c1-15(2)28(16-7-5-11-26-14-16)21(29)19-13-20(30-12-6-10-22(23,24)25)17-8-3-4-9-18(17)27-19;;/h3-4,8-9,13,15-16,26H,5-7,10-12,14H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyIPCPEGBKZVGFKF-GGMCWBHBSA-N
MW496.40 g/mol
LogP5.40
Rot. Bonds7

About N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride

N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride (PubChem CID 25115977) has the molecular formula C22H30Cl2F3N3O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride
PubChem CID25115977
Molecular FormulaC22H30Cl2F3N3O2
Molecular Weight496.40 g/mol
Exact Mass495.17
IUPAC NameN-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride
SMILESCC(C)N(C(=O)c1cc(OCCCC(F)(F)F)c2ccccc2n1)[C@@H]1CCCNC1.Cl.Cl
InChIInChI=1S/C22H28F3N3O2.2ClH/c1-15(2)28(16-7-5-11-26-14-16)21(29)19-13-20(30-12-6-10-22(23,24)25)17-8-3-4-9-18(17)27-19;;/h3-4,8-9,13,15-16,26H,5-7,10-12,14H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyIPCPEGBKZVGFKF-GGMCWBHBSA-N
XLogP5.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-4-(3-methoxypropoxy)-6-methyl-N-piperidin-3-yl-N-propan-2-ylquinoline-2-carboxamide;dihydrochloride
CID 139582045
[4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] cyclopentanecarboxylate
CID 71609914
[4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate
CID 71609916
3-(3-methoxypropoxy)-4-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224193
5-(3-methoxypropoxy)-2-phenyl-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxybenzamide;hydrochloride
CID 68662611
4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
4-(3-chloro-2-fluorophenyl)-3-(3-methoxypropoxy)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 42634826
1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride
CID 25176175
4-cyclohexyloxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59223919
4-(2-cyclobutylethoxy)quinoline-2-carboxylic acid
CID 106200390
4-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]oxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24997196
3-[4-chloro-2-methoxy-5-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]phenoxy]propanoic acid;hydrochloride
CID 68661680

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride?
The IUPAC name of N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride (CID 25115977) is N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride is CC(C)N(C(=O)c1cc(OCCCC(F)(F)F)c2ccccc2n1)[C@@H]1CCCNC1.Cl.Cl.
What is the InChIKey of N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride?
The InChIKey is IPCPEGBKZVGFKF-GGMCWBHBSA-N. The full InChI is InChI=1S/C22H28F3N3O2.2ClH/c1-15(2)28(16-7-5-11-26-14-16)21(29)19-13-20(30-12-6-10-22(23,24)25)17-8-3-4-9-18(17)27-19;;/h3-4,8-9,13,15-16,26H,5-7,10-12,14H2,1-2H3;2*1H/t16-;;/m1../s1.
What are the key properties of N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride?
N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride has a molecular weight of 496.40 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 25115977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).