3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one

C27H35F3N4O — CID 58576829

IUPAC3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(NC2CCN(CCC(=O)N3CCC[C@H](Cc4cncc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C27H35F3N4O/c1-20-4-6-24(7-5-20)32-25-8-12-33(13-9-25)14-10-26(35)34-11-2-3-21(19-34)15-22-16-23(18-31-17-22)27(28,29)30/h4-7,16-18,21,25,32H,2-3,8-15,19H2,1H3/t21-/m1/s1
InChIKeyVIECUPRLZBQKFE-OAQYLSRUSA-N
MW488.60 g/mol
LogP5.16
Rot. Bonds7

About 3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one

3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 58576829) has the molecular formula C27H35F3N4O and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
PubChem CID58576829
Molecular FormulaC27H35F3N4O
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(NC2CCN(CCC(=O)N3CCC[C@H](Cc4cncc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C27H35F3N4O/c1-20-4-6-24(7-5-20)32-25-8-12-33(13-9-25)14-10-26(35)34-11-2-3-21(19-34)15-22-16-23(18-31-17-22)27(28,29)30/h4-7,16-18,21,25,32H,2-3,8-15,19H2,1H3/t21-/m1/s1
InChIKeyVIECUPRLZBQKFE-OAQYLSRUSA-N
XLogP5.16
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58577194
3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58577198
3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 70845384
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 70845321
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 70644794
3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58576736
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58576924
methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159473558
methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 162165241
4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70845355
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58575981

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one (CID 58576829) is 3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one is Cc1ccc(NC2CCN(CCC(=O)N3CCC[C@H](Cc4cncc(C(F)(F)F)c4)C3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is VIECUPRLZBQKFE-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H35F3N4O/c1-20-4-6-24(7-5-20)32-25-8-12-33(13-9-25)14-10-26(35)34-11-2-3-21(19-34)15-22-16-23(18-31-17-22)27(28,29)30/h4-7,16-18,21,25,32H,2-3,8-15,19H2,1H3/t21-/m1/s1.
What are the key properties of 3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 488.60 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).