(4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 172894832

IUPAC(4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2=CCN(C(=O)C3CCC(N)CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-23-18-8-4-14(5-9-18)15-10-12-21(13-11-15)19(22)16-2-6-17(20)7-3-16;3-2(4,5)1(6)7/h4-5,8-10,16-17H,2-3,6-7,11-13,20H2,1H3;(H,6,7)
InChIKeyWQHHABIUKDQDPP-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.46
Rot. Bonds3

About (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid

(4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 172894832) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID172894832
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2=CCN(C(=O)C3CCC(N)CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-23-18-8-4-14(5-9-18)15-10-12-21(13-11-15)19(22)16-2-6-17(20)7-3-16;3-2(4,5)1(6)7/h4-5,8-10,16-17H,2-3,6-7,11-13,20H2,1H3;(H,6,7)
InChIKeyWQHHABIUKDQDPP-UHFFFAOYSA-N
XLogP3.46
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]ethanone
CID 56813543
(4R)-4-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-methylpiperidin-2-one
CID 94208887
(3-aminocyclopentyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;ethane
CID 143163887
(4S)-1-cyclopropyl-4-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
CID 94208971
1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 142929013
cyclopropyl-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39545624
[(1S,3R,4R)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride
CID 155938938
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride
CID 163334679
cyclopropyl-[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 155513128
cyclohexyl-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 17454082
(2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
CID 94029523
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26877456

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 172894832) is (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid is COc1ccc(C2=CCN(C(=O)C3CCC(N)CC3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WQHHABIUKDQDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c1-23-18-8-4-14(5-9-18)15-10-12-21(13-11-15)19(22)16-2-6-17(20)7-3-16;3-2(4,5)1(6)7/h4-5,8-10,16-17H,2-3,6-7,11-13,20H2,1H3;(H,6,7).
What are the key properties of (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172894832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).