N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine

C21H23F6N3O2 — CID 154558513

IUPACN-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine
SMILESCCCNOc1cc(C(F)(F)F)ccc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H23F6N3O2/c1-2-9-29-32-18-12-14(20(22,23)24)3-5-17(18)31-16-7-10-30(11-8-16)19-6-4-15(13-28-19)21(25,26)27/h3-6,12-13,16,29H,2,7-11H2,1H3
InChIKeyGCRZXXMBWQRJIN-UHFFFAOYSA-N
MW463.42 g/mol
LogP5.46
Rot. Bonds7

About N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine

N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine (PubChem CID 154558513) has the molecular formula C21H23F6N3O2 and a molecular weight of 463.42 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine
PubChem CID154558513
Molecular FormulaC21H23F6N3O2
Molecular Weight463.42 g/mol
Exact Mass463.17
IUPAC NameN-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine
SMILESCCCNOc1cc(C(F)(F)F)ccc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H23F6N3O2/c1-2-9-29-32-18-12-14(20(22,23)24)3-5-17(18)31-16-7-10-30(11-8-16)19-6-4-15(13-28-19)21(25,26)27/h3-6,12-13,16,29H,2,7-11H2,1H3
InChIKeyGCRZXXMBWQRJIN-UHFFFAOYSA-N
XLogP5.46
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine?
The IUPAC name of N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine (CID 154558513) is N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine.
What is the SMILES notation for N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine?
The canonical SMILES for N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine is CCCNOc1cc(C(F)(F)F)ccc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine?
The InChIKey is GCRZXXMBWQRJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N3O2/c1-2-9-29-32-18-12-14(20(22,23)24)3-5-17(18)31-16-7-10-30(11-8-16)19-6-4-15(13-28-19)21(25,26)27/h3-6,12-13,16,29H,2,7-11H2,1H3.
What are the key properties of N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine?
N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine has a molecular weight of 463.42 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine is sourced from PubChem (CID 154558513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).