N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine

C29H42F3N5 — CID 91015942

IUPACN-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)(C)c1ccc(NC2CCN(CCCN3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H42F3N5/c1-28(2,3)22-5-7-23(8-6-22)34-24-10-17-36(18-11-24)15-4-16-37-19-12-25(13-20-37)35-26-9-14-33-27(21-26)29(30,31)32/h5-9,14,21,24-25,34H,4,10-13,15-20H2,1-3H3,(H,33,35)
InChIKeyJIMFMKITXBEPHC-UHFFFAOYSA-N
MW517.68 g/mol
LogP6.24
Rot. Bonds8

About N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine

N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 91015942) has the molecular formula C29H42F3N5 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID91015942
Molecular FormulaC29H42F3N5
Molecular Weight517.68 g/mol
Exact Mass517.34
IUPAC NameN-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)(C)c1ccc(NC2CCN(CCCN3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H42F3N5/c1-28(2,3)22-5-7-23(8-6-22)34-24-10-17-36(18-11-24)15-4-16-37-19-12-25(13-20-37)35-26-9-14-33-27(21-26)29(30,31)32/h5-9,14,21,24-25,34H,4,10-13,15-20H2,1-3H3,(H,33,35)
InChIKeyJIMFMKITXBEPHC-UHFFFAOYSA-N
XLogP6.24
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine (CID 91015942) is N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine is CC(C)(C)c1ccc(NC2CCN(CCCN3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is JIMFMKITXBEPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N5/c1-28(2,3)22-5-7-23(8-6-22)34-24-10-17-36(18-11-24)15-4-16-37-19-12-25(13-20-37)35-26-9-14-33-27(21-26)29(30,31)32/h5-9,14,21,24-25,34H,4,10-13,15-20H2,1-3H3,(H,33,35).
What are the key properties of N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine?
N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 517.68 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 91015942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).