N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C17H19ClF3N3O2 — CID 167426766

IUPACN-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H19ClF3N3O2/c1-16(11-25)4-7-24(8-5-16)13-9-14(18)23-10-12(13)3-2-6-22-15(26)17(19,20)21/h9-10,25H,4-8,11H2,1H3,(H,22,26)
InChIKeyIVEKHKBNUTWKTJ-UHFFFAOYSA-N
MW389.81 g/mol
LogP2.36
Rot. Bonds3

About N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 167426766) has the molecular formula C17H19ClF3N3O2 and a molecular weight of 389.81 g/mol. Its IUPAC name is N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID167426766
Molecular FormulaC17H19ClF3N3O2
Molecular Weight389.81 g/mol
Exact Mass389.11
IUPAC NameN-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CCNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H19ClF3N3O2/c1-16(11-25)4-7-24(8-5-16)13-9-14(18)23-10-12(13)3-2-6-22-15(26)17(19,20)21/h9-10,25H,4-8,11H2,1H3,(H,22,26)
InChIKeyIVEKHKBNUTWKTJ-UHFFFAOYSA-N
XLogP2.36
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 167426766) is N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide is CC1(CO)CCN(c2cc(Cl)ncc2C#CCNC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is IVEKHKBNUTWKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O2/c1-16(11-25)4-7-24(8-5-16)13-9-14(18)23-10-12(13)3-2-6-22-15(26)17(19,20)21/h9-10,25H,4-8,11H2,1H3,(H,22,26).
What are the key properties of N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 389.81 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 167426766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).