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

C27H35F3N4O — CID 58577198

IUPAC3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCCN(CCC(=O)N3CCC[C@H](Cc4cncc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C27H35F3N4O/c1-21-5-7-25(8-6-21)33-12-3-10-32(14-15-33)13-9-26(35)34-11-2-4-22(20-34)16-23-17-24(19-31-18-23)27(28,29)30/h5-8,17-19,22H,2-4,9-16,20H2,1H3/t22-/m1/s1
InChIKeyOOYBPLSUNGFCIC-JOCHJYFZSA-N
MW488.60 g/mol
LogP4.79
Rot. Bonds6

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

3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 58577198) has the molecular formula C27H35F3N4O and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
PubChem CID58577198
Molecular FormulaC27H35F3N4O
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCCN(CCC(=O)N3CCC[C@H](Cc4cncc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C27H35F3N4O/c1-21-5-7-25(8-6-21)33-12-3-10-32(14-15-33)13-9-26(35)34-11-2-4-22(20-34)16-23-17-24(19-31-18-23)27(28,29)30/h5-8,17-19,22H,2-4,9-16,20H2,1H3/t22-/m1/s1
InChIKeyOOYBPLSUNGFCIC-JOCHJYFZSA-N
XLogP4.79
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58576829
3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 70845384
3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58577194
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
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58576924
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
2-amino-1-[3-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone
CID 166226482
3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 58576556
methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one
CID 157053049
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one
CID 171648313

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 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) is 3-[4-(4-methylphenyl)-1,4-diazepan-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-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one is Cc1ccc(N2CCCN(CCC(=O)N3CCC[C@H](Cc4cncc(C(F)(F)F)c4)C3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is OOYBPLSUNGFCIC-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35F3N4O/c1-21-5-7-25(8-6-21)33-12-3-10-32(14-15-33)13-9-26(35)34-11-2-4-22(20-34)16-23-17-24(19-31-18-23)27(28,29)30/h5-8,17-19,22H,2-4,9-16,20H2,1H3/t22-/m1/s1.
What are the key properties of 3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
3-[4-(4-methylphenyl)-1,4-diazepan-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 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58577198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).