1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride

C43H51ClF6N6O5 — CID 157368776

IUPAC1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride
SMILESCOc1ccc(C2CCN(C(C)=O)C[C@H]2CC(=O)Cc2ccc(C(F)(F)F)nc2)cc1.COc1ccc([C@@H]2CCN(C(C)=O)C[C@H]2N)cc1.Cl.Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H25F3N2O3.C14H20N2O2.C6H5F3N2.ClH/c1-15(29)28-10-9-21(17-4-6-20(31-2)7-5-17)18(14-28)12-19(30)11-16-3-8-22(27-13-16)23(24,25)26;1-10(17)16-8-7-13(14(15)9-16)11-3-5-12(18-2)6-4-11;7-6(8,9)5-2-1-4(10)3-11-5;/h3-8,13,18,21H,9-12,14H2,1-2H3;3-6,13-14H,7-9,15H2,1-2H3;1-3H,10H2;1H/t18-,21?;13-,14+;;/m10../s1
InChIKeyAFZPJJBAQJFPRP-PZALHJDASA-N
MW881.36 g/mol
LogP7.73
Rot. Bonds8

About 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride

1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride (PubChem CID 157368776) has the molecular formula C43H51ClF6N6O5 and a molecular weight of 881.36 g/mol. Its IUPAC name is 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride
PubChem CID157368776
Molecular FormulaC43H51ClF6N6O5
Molecular Weight881.36 g/mol
Exact Mass880.35
IUPAC Name1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride
SMILESCOc1ccc(C2CCN(C(C)=O)C[C@H]2CC(=O)Cc2ccc(C(F)(F)F)nc2)cc1.COc1ccc([C@@H]2CCN(C(C)=O)C[C@H]2N)cc1.Cl.Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H25F3N2O3.C14H20N2O2.C6H5F3N2.ClH/c1-15(29)28-10-9-21(17-4-6-20(31-2)7-5-17)18(14-28)12-19(30)11-16-3-8-22(27-13-16)23(24,25)26;1-10(17)16-8-7-13(14(15)9-16)11-3-5-12(18-2)6-4-11;7-6(8,9)5-2-1-4(10)3-11-5;/h3-8,13,18,21H,9-12,14H2,1-2H3;3-6,13-14H,7-9,15H2,1-2H3;1-3H,10H2;1H/t18-,21?;13-,14+;;/m10../s1
InChIKeyAFZPJJBAQJFPRP-PZALHJDASA-N
XLogP7.73
TPSA153.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.36
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride with MolForge

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Related Compounds

N-(1-(4-fluorobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710269
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710324
N-(1-(4-aminobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710436
N-(1-(4-acetamidobenzyl) piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710516
4-[2-(4-Methoxyphenyl)phenyl]-N-(4-pyridinylmethyl)-1-piperazinehexanamide
CID 71061887
4-[2-(4-Methoxyphenyl)phenyl]-N-(2-pyridinylmethyl)-1-piperazinehexanamide
CID 71062035
4-[2-(4-Methoxyphenyl) phenyl]-N-(3-pyridinylmethyl)-1-piperazinehexanamide
CID 71062123
N-[(6-fluoro-3-pyridinyl)methyl]-6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]hexanamide
CID 76284724
N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]pyridin-3-yl]-6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxamide
CID 46178529
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937625
2-cyclohexyl-2-(4-methoxyphenyl)-N-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetamide
CID 44430539
N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
CID 44536223

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride?
The IUPAC name of 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride (CID 157368776) is 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride?
The canonical SMILES for 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride is COc1ccc(C2CCN(C(C)=O)C[C@H]2CC(=O)Cc2ccc(C(F)(F)F)nc2)cc1.COc1ccc([C@@H]2CCN(C(C)=O)C[C@H]2N)cc1.Cl.Nc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride?
The InChIKey is AFZPJJBAQJFPRP-PZALHJDASA-N. The full InChI is InChI=1S/C23H25F3N2O3.C14H20N2O2.C6H5F3N2.ClH/c1-15(29)28-10-9-21(17-4-6-20(31-2)7-5-17)18(14-28)12-19(30)11-16-3-8-22(27-13-16)23(24,25)26;1-10(17)16-8-7-13(14(15)9-16)11-3-5-12(18-2)6-4-11;7-6(8,9)5-2-1-4(10)3-11-5;/h3-8,13,18,21H,9-12,14H2,1-2H3;3-6,13-14H,7-9,15H2,1-2H3;1-3H,10H2;1H/t18-,21?;13-,14+;;/m10../s1.
What are the key properties of 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride?
1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride has a molecular weight of 881.36 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;6-(trifluoromethyl)pyridin-3-amine;hydrochloride is sourced from PubChem (CID 157368776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).