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QQDAQOFRCBWSTH-QHCPKHFHSA-N

C26H21F3N2O3 — CID 155214116

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1S)-3-hydroxy-1-pyridin-2-ylpropyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESO=C(N[C@@H](CCO)c1ccccn1)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)19-8-10-20(11-9-19)34-24-6-3-4-17-16-18(7-12-21(17)24)25(33)31-23(13-15-32)22-5-1-2-14-30-22/h1-12,14,16,23,32H,13,15H2,(H,31,33)/t23-/m0/s1
InChIKeyQQDAQOFRCBWSTH-QHCPKHFHSA-N
MW466.46 g/mol
LogP5.90
Rot. Bonds7

About QQDAQOFRCBWSTH-QHCPKHFHSA-N

QQDAQOFRCBWSTH-QHCPKHFHSA-N (PubChem CID 155214116) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[(1S)-3-hydroxy-1-pyridin-2-ylpropyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameQQDAQOFRCBWSTH-QHCPKHFHSA-N
PubChem CID155214116
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC NameN-[(1S)-3-hydroxy-1-pyridin-2-ylpropyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESO=C(N[C@@H](CCO)c1ccccn1)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)19-8-10-20(11-9-19)34-24-6-3-4-17-16-18(7-12-21(17)24)25(33)31-23(13-15-32)22-5-1-2-14-30-22/h1-12,14,16,23,32H,13,15H2,(H,31,33)/t23-/m0/s1
InChIKeyQQDAQOFRCBWSTH-QHCPKHFHSA-N
XLogP5.90
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of QQDAQOFRCBWSTH-QHCPKHFHSA-N?
The IUPAC name of QQDAQOFRCBWSTH-QHCPKHFHSA-N (CID 155214116) is N-[(1S)-3-hydroxy-1-pyridin-2-ylpropyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for QQDAQOFRCBWSTH-QHCPKHFHSA-N?
The canonical SMILES for QQDAQOFRCBWSTH-QHCPKHFHSA-N is O=C(N[C@@H](CCO)c1ccccn1)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of QQDAQOFRCBWSTH-QHCPKHFHSA-N?
The InChIKey is QQDAQOFRCBWSTH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c27-26(28,29)19-8-10-20(11-9-19)34-24-6-3-4-17-16-18(7-12-21(17)24)25(33)31-23(13-15-32)22-5-1-2-14-30-22/h1-12,14,16,23,32H,13,15H2,(H,31,33)/t23-/m0/s1.
What are the key properties of QQDAQOFRCBWSTH-QHCPKHFHSA-N?
QQDAQOFRCBWSTH-QHCPKHFHSA-N has a molecular weight of 466.46 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for QQDAQOFRCBWSTH-QHCPKHFHSA-N is sourced from PubChem (CID 155214116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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