N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine

C23H26F3N5O — CID 56672644

IUPACN-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
SMILESCCn1cc(C(NC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cccnc2)cn1
InChIInChI=1S/C23H26F3N5O/c1-2-31-16-18(15-28-31)22(17-4-3-11-27-14-17)29-19-9-12-30(13-10-19)20-5-7-21(8-6-20)32-23(24,25)26/h3-8,11,14-16,19,22,29H,2,9-10,12-13H2,1H3
InChIKeyUPFTXGRYTJLMHJ-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.54
Rot. Bonds7

About N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine

N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine (PubChem CID 56672644) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
PubChem CID56672644
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC NameN-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
SMILESCCn1cc(C(NC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cccnc2)cn1
InChIInChI=1S/C23H26F3N5O/c1-2-31-16-18(15-28-31)22(17-4-3-11-27-14-17)29-19-9-12-30(13-10-19)20-5-7-21(8-6-20)32-23(24,25)26/h3-8,11,14-16,19,22,29H,2,9-10,12-13H2,1H3
InChIKeyUPFTXGRYTJLMHJ-UHFFFAOYSA-N
XLogP4.54
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine (CID 56672644) is N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine is CCn1cc(C(NC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cccnc2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?
The InChIKey is UPFTXGRYTJLMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-2-31-16-18(15-28-31)22(17-4-3-11-27-14-17)29-19-9-12-30(13-10-19)20-5-7-21(8-6-20)32-23(24,25)26/h3-8,11,14-16,19,22,29H,2,9-10,12-13H2,1H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?
N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine has a molecular weight of 445.49 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine is sourced from PubChem (CID 56672644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).