[4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone

C31H32F3N4O4P — CID 144699517

IUPAC[4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone
SMILESCN(C)c1ccccc1C1(O)CCN(C(=O)c2ccc(NP(C)Oc3cccc4cccnc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C31H32F3N4O4P/c1-37(2)25-11-5-4-10-24(25)30(40)15-18-38(19-16-30)29(39)23-14-13-22(20-27(23)41-31(32,33)34)36-43(3)42-26-12-6-8-21-9-7-17-35-28(21)26/h4-14,17,20,36,40H,15-16,18-19H2,1-3H3
InChIKeyZPKOYMULFQDKCQ-UHFFFAOYSA-N
MW612.59 g/mol
LogP6.76
Rot. Bonds8

About [4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone

[4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone (PubChem CID 144699517) has the molecular formula C31H32F3N4O4P and a molecular weight of 612.59 g/mol. Its IUPAC name is [4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone
PubChem CID144699517
Molecular FormulaC31H32F3N4O4P
Molecular Weight612.59 g/mol
Exact Mass612.21
IUPAC Name[4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone
SMILESCN(C)c1ccccc1C1(O)CCN(C(=O)c2ccc(NP(C)Oc3cccc4cccnc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C31H32F3N4O4P/c1-37(2)25-11-5-4-10-24(25)30(40)15-18-38(19-16-30)29(39)23-14-13-22(20-27(23)41-31(32,33)34)36-43(3)42-26-12-6-8-21-9-7-17-35-28(21)26/h4-14,17,20,36,40H,15-16,18-19H2,1-3H3
InChIKeyZPKOYMULFQDKCQ-UHFFFAOYSA-N
XLogP6.76
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 90419010
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone
CID 90447703
N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 174761850
N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 90419093
N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635215
N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447659
3-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)anilino]-2-oxo-3-quinolin-8-ylpropanal
CID 162593704
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86296511
[4-phenyl-2-(trifluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 68801751
[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290803
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone (CID 144699517) is [4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone is CN(C)c1ccccc1C1(O)CCN(C(=O)c2ccc(NP(C)Oc3cccc4cccnc34)cc2OC(F)(F)F)CC1.
What is the InChIKey of [4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is ZPKOYMULFQDKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N4O4P/c1-37(2)25-11-5-4-10-24(25)30(40)15-18-38(19-16-30)29(39)23-14-13-22(20-27(23)41-31(32,33)34)36-43(3)42-26-12-6-8-21-9-7-17-35-28(21)26/h4-14,17,20,36,40H,15-16,18-19H2,1-3H3.
What are the key properties of [4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone?
[4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 612.59 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)phenyl]-4-hydroxypiperidin-1-yl]-[4-[[methyl(quinolin-8-yloxy)phosphanyl]amino]-2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 144699517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).