KXKJKAMKZMZVIH-LOACHALJSA-N

Name: KXKJKAMKZMZVIH-LOACHALJSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₃F₃N₆O — CID 118106999

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

SMILESO=C(Nc1ccccn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2

InChIInChI=1S/C21H23F3N6O/c22-21(23,24)14-4-3-10-29(12-14)18-7-6-16-19(27-18)30(15-8-11-28(16)13-15)20(31)26-17-5-1-2-9-25-17/h1-2,5-7,9,14-15H,3-4,8,10-13H2,(H,25,26,31)/t14?,15-/m0/s1

InChIKeyKXKJKAMKZMZVIH-LOACHALJSA-N

MW432.45 g/mol

LogP3.89

Rot. Bonds2

About KXKJKAMKZMZVIH-LOACHALJSA-N

KXKJKAMKZMZVIH-LOACHALJSA-N (PubChem CID 118106999) has the molecular formula C₂₁H₂₃F₃N₆O and a molecular weight of 432.45 g/mol. Its IUPAC name is (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name	KXKJKAMKZMZVIH-LOACHALJSA-N
PubChem CID	118106999
Molecular Formula	C₂₁H₂₃F₃N₆O
Molecular Weight	432.45 g/mol
Exact Mass	432.19
IUPAC Name	(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILES	O=C(Nc1ccccn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChI	InChI=1S/C21H23F3N6O/c22-21(23,24)14-4-3-10-29(12-14)18-7-6-16-19(27-18)30(15-8-11-28(16)13-15)20(31)26-17-5-1-2-9-25-17/h1-2,5-7,9,14-15H,3-4,8,10-13H2,(H,25,26,31)/t14?,15-/m0/s1
InChIKey	KXKJKAMKZMZVIH-LOACHALJSA-N
XLogP	3.89
TPSA	64.60 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of KXKJKAMKZMZVIH-LOACHALJSA-N?

The IUPAC name of KXKJKAMKZMZVIH-LOACHALJSA-N (CID 118106999) is (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for KXKJKAMKZMZVIH-LOACHALJSA-N?

The canonical SMILES for KXKJKAMKZMZVIH-LOACHALJSA-N is O=C(Nc1ccccn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2.

What is the InChIKey of KXKJKAMKZMZVIH-LOACHALJSA-N?

The InChIKey is KXKJKAMKZMZVIH-LOACHALJSA-N. The full InChI is InChI=1S/C21H23F3N6O/c22-21(23,24)14-4-3-10-29(12-14)18-7-6-16-19(27-18)30(15-8-11-28(16)13-15)20(31)26-17-5-1-2-9-25-17/h1-2,5-7,9,14-15H,3-4,8,10-13H2,(H,25,26,31)/t14?,15-/m0/s1.

What are the key properties of KXKJKAMKZMZVIH-LOACHALJSA-N?

KXKJKAMKZMZVIH-LOACHALJSA-N has a molecular weight of 432.45 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for KXKJKAMKZMZVIH-LOACHALJSA-N is sourced from PubChem (CID 118106999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118106999 — identifiers, structure, computed properties (public domain)

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