4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one

C30H44F3N5O — CID 136623122

IUPAC4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(NC2CCN(CCCC(=O)N3CCC(/N=C4\CCC(C(F)(F)F)=CN4)CC3)CC2)cc1
InChIInChI=1S/C30H44F3N5O/c1-29(2,3)22-6-9-24(10-7-22)35-25-12-17-37(18-13-25)16-4-5-28(39)38-19-14-26(15-20-38)36-27-11-8-23(21-34-27)30(31,32)33/h6-7,9-10,21,25-26,35H,4-5,8,11-20H2,1-3H3,(H,34,36)
InChIKeyGSLKZACVXLKYLN-UHFFFAOYSA-N
MW547.71 g/mol
LogP5.86
Rot. Bonds7

About 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one

4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one (PubChem CID 136623122) has the molecular formula C30H44F3N5O and a molecular weight of 547.71 g/mol. Its IUPAC name is 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one
PubChem CID136623122
Molecular FormulaC30H44F3N5O
Molecular Weight547.71 g/mol
Exact Mass547.35
IUPAC Name4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(NC2CCN(CCCC(=O)N3CCC(/N=C4\CCC(C(F)(F)F)=CN4)CC3)CC2)cc1
InChIInChI=1S/C30H44F3N5O/c1-29(2,3)22-6-9-24(10-7-22)35-25-12-17-37(18-13-25)16-4-5-28(39)38-19-14-26(15-20-38)36-27-11-8-23(21-34-27)30(31,32)33/h6-7,9-10,21,25-26,35H,4-5,8,11-20H2,1-3H3,(H,34,36)
InChIKeyGSLKZACVXLKYLN-UHFFFAOYSA-N
XLogP5.86
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one (CID 136623122) is 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one is CC(C)(C)c1ccc(NC2CCN(CCCC(=O)N3CCC(/N=C4\CCC(C(F)(F)F)=CN4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one?
The InChIKey is GSLKZACVXLKYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F3N5O/c1-29(2,3)22-6-9-24(10-7-22)35-25-12-17-37(18-13-25)16-4-5-28(39)38-19-14-26(15-20-38)36-27-11-8-23(21-34-27)30(31,32)33/h6-7,9-10,21,25-26,35H,4-5,8,11-20H2,1-3H3,(H,34,36).
What are the key properties of 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one?
4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one has a molecular weight of 547.71 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 136623122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).