3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C22H30F3N3O3 — CID 90989768

IUPAC3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCNC1CCC(O)CC1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O3/c23-22(24,25)17-3-1-2-16(14-17)15-31-27-19-9-12-28(13-10-19)21(30)8-11-26-18-4-6-20(29)7-5-18/h1-3,9,14,18,20,26-27,29H,4-8,10-13,15H2
InChIKeyOFIOFYRCZWOUGA-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.13
Rot. Bonds8

About 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 90989768) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID90989768
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCNC1CCC(O)CC1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O3/c23-22(24,25)17-3-1-2-16(14-17)15-31-27-19-9-12-28(13-10-19)21(30)8-11-26-18-4-6-20(29)7-5-18/h1-3,9,14,18,20,26-27,29H,4-8,10-13,15H2
InChIKeyOFIOFYRCZWOUGA-UHFFFAOYSA-N
XLogP3.13
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-Hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one
CID 57992804
3-[(4-Hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
CID 87661563
(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 90695883
3-(2-hydroxyethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90851214
(2S)-2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 90988977
3-(3-hydroxypropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91002532
3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91031036
3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91086487
1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one
CID 91119894
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91193086
3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91326118
(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 91327839

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 90989768) is 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is O=C(CCNC1CCC(O)CC1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is OFIOFYRCZWOUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c23-22(24,25)17-3-1-2-16(14-17)15-31-27-19-9-12-28(13-10-19)21(30)8-11-26-18-4-6-20(29)7-5-18/h1-3,9,14,18,20,26-27,29H,4-8,10-13,15H2.
What are the key properties of 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 441.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 90989768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).