3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one

C29H42F3N5O — CID 90831299

IUPAC3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(NC2CCN(CCC(=O)N3CCCC(NC4C=C(C(F)(F)F)C=NC4)C3)CC2)cc1
InChIInChI=1S/C29H42F3N5O/c1-28(2,3)21-6-8-23(9-7-21)34-24-10-14-36(15-11-24)16-12-27(38)37-13-4-5-25(20-37)35-26-17-22(18-33-19-26)29(30,31)32/h6-9,17-18,24-26,34-35H,4-5,10-16,19-20H2,1-3H3
InChIKeyOGGDSJHVKZCJSS-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.77
Rot. Bonds7

About 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one

3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 90831299) has the molecular formula C29H42F3N5O and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID90831299
Molecular FormulaC29H42F3N5O
Molecular Weight533.68 g/mol
Exact Mass533.33
IUPAC Name3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(NC2CCN(CCC(=O)N3CCCC(NC4C=C(C(F)(F)F)C=NC4)C3)CC2)cc1
InChIInChI=1S/C29H42F3N5O/c1-28(2,3)21-6-8-23(9-7-21)34-24-10-14-36(15-11-24)16-12-27(38)37-13-4-5-25(20-37)35-26-17-22(18-33-19-26)29(30,31)32/h6-9,17-18,24-26,34-35H,4-5,10-16,19-20H2,1-3H3
InChIKeyOGGDSJHVKZCJSS-UHFFFAOYSA-N
XLogP4.77
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one (CID 90831299) is 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(NC2CCN(CCC(=O)N3CCCC(NC4C=C(C(F)(F)F)C=NC4)C3)CC2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is OGGDSJHVKZCJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N5O/c1-28(2,3)21-6-8-23(9-7-21)34-24-10-14-36(15-11-24)16-12-27(38)37-13-4-5-25(20-37)35-26-17-22(18-33-19-26)29(30,31)32/h6-9,17-18,24-26,34-35H,4-5,10-16,19-20H2,1-3H3.
What are the key properties of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one?
3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 533.68 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90831299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).