1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine

C19H32ClF3N4O — CID 164754438

IUPAC1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine
SMILESFC(F)(F)C1CC(Cl)CCC1C1NNC(NC[C@H]2CCCO2)C2CNCCC21
InChIInChI=1S/C19H32ClF3N4O/c20-11-3-4-14(16(8-11)19(21,22)23)17-13-5-6-24-10-15(13)18(27-26-17)25-9-12-2-1-7-28-12/h11-18,24-27H,1-10H2/t11?,12-,13?,14?,15?,16?,17?,18?/m1/s1
InChIKeyWIJYAGXJMFYFHZ-IBTOBYAESA-N
MW424.94 g/mol
LogP2.37
Rot. Bonds4

About 1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine

1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine (PubChem CID 164754438) has the molecular formula C19H32ClF3N4O and a molecular weight of 424.94 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine
PubChem CID164754438
Molecular FormulaC19H32ClF3N4O
Molecular Weight424.94 g/mol
Exact Mass424.22
IUPAC Name1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine
SMILESFC(F)(F)C1CC(Cl)CCC1C1NNC(NC[C@H]2CCCO2)C2CNCCC21
InChIInChI=1S/C19H32ClF3N4O/c20-11-3-4-14(16(8-11)19(21,22)23)17-13-5-6-24-10-15(13)18(27-26-17)25-9-12-2-1-7-28-12/h11-18,24-27H,1-10H2/t11?,12-,13?,14?,15?,16?,17?,18?/m1/s1
InChIKeyWIJYAGXJMFYFHZ-IBTOBYAESA-N
XLogP2.37
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine
CID 167041315
8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine
CID 164754420
4-(4-chlorocyclohexyl)-N-[(4-methyloxolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydrophthalazin-1-amine
CID 164754422
7-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydrofuro[2,3-d]pyridazin-4-amine
CID 167041330
(3R)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 81123197
(2S,3S)-N-(1,4-oxazepan-2-ylmethyl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
CID 128882661
N-(oxan-2-ylmethyl)-1-pyrrolidin-3-ylmethanamine
CID 63006474
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(oxolan-2-ylmethyl)hexanediamide
CID 4206975
1-(azepan-3-yl)-3-(oxan-2-ylmethyl)urea
CID 117235074
6-N-(oxolan-2-ylmethyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 77233652
N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]acetamide
CID 163344737
2-[ethyl(pyrrolidin-3-yl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 63299858

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine (CID 164754438) is 1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine is FC(F)(F)C1CC(Cl)CCC1C1NNC(NC[C@H]2CCCO2)C2CNCCC21.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine?
The InChIKey is WIJYAGXJMFYFHZ-IBTOBYAESA-N. The full InChI is InChI=1S/C19H32ClF3N4O/c20-11-3-4-14(16(8-11)19(21,22)23)17-13-5-6-24-10-15(13)18(27-26-17)25-9-12-2-1-7-28-12/h11-18,24-27H,1-10H2/t11?,12-,13?,14?,15?,16?,17?,18?/m1/s1.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine?
1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine has a molecular weight of 424.94 g/mol, XLogP of 2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 164754438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).