CBNLXZBTQVYRAC-QHCPKHFHSA-N

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

C₂₄H₂₄F₃N₃O — CID 118419887

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

IUPAC4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile

SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(C#N)ccc23)cc1C(F)(F)F

InChIInChI=1S/C24H24F3N3O/c1-15(2)12-23(3,29)14-31-22-7-5-17(11-20(22)24(25,26)27)18-8-9-30-21-10-16(13-28)4-6-19(18)21/h4-11,15H,12,14,29H2,1-3H3/t23-/m0/s1

InChIKeyCBNLXZBTQVYRAC-QHCPKHFHSA-N

MW427.47 g/mol

LogP5.93

Rot. Bonds6

About CBNLXZBTQVYRAC-QHCPKHFHSA-N

CBNLXZBTQVYRAC-QHCPKHFHSA-N (PubChem CID 118419887) has the molecular formula C₂₄H₂₄F₃N₃O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile.

Molecular Properties

Compound Name	CBNLXZBTQVYRAC-QHCPKHFHSA-N
PubChem CID	118419887
Molecular Formula	C₂₄H₂₄F₃N₃O
Molecular Weight	427.47 g/mol
Exact Mass	427.19
IUPAC Name	4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile
SMILES	CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(C#N)ccc23)cc1C(F)(F)F
InChI	InChI=1S/C24H24F3N3O/c1-15(2)12-23(3,29)14-31-22-7-5-17(11-20(22)24(25,26)27)18-8-9-30-21-10-16(13-28)4-6-19(18)21/h4-11,15H,12,14,29H2,1-3H3/t23-/m0/s1
InChIKey	CBNLXZBTQVYRAC-QHCPKHFHSA-N
XLogP	5.93
TPSA	71.93 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of CBNLXZBTQVYRAC-QHCPKHFHSA-N?

The IUPAC name of CBNLXZBTQVYRAC-QHCPKHFHSA-N (CID 118419887) is 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]quinoline-7-carbonitrile.

What is the SMILES notation for CBNLXZBTQVYRAC-QHCPKHFHSA-N?

The canonical SMILES for CBNLXZBTQVYRAC-QHCPKHFHSA-N is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(C#N)ccc23)cc1C(F)(F)F.

What is the InChIKey of CBNLXZBTQVYRAC-QHCPKHFHSA-N?

The InChIKey is CBNLXZBTQVYRAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-15(2)12-23(3,29)14-31-22-7-5-17(11-20(22)24(25,26)27)18-8-9-30-21-10-16(13-28)4-6-19(18)21/h4-11,15H,12,14,29H2,1-3H3/t23-/m0/s1.

What are the key properties of CBNLXZBTQVYRAC-QHCPKHFHSA-N?

CBNLXZBTQVYRAC-QHCPKHFHSA-N has a molecular weight of 427.47 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CBNLXZBTQVYRAC-QHCPKHFHSA-N is sourced from PubChem (CID 118419887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 118419887 — identifiers, structure, computed properties (public domain)

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