JLVDDBFILSAQCV-VFTYJKHTSA-N

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

C₂₉H₃₂F₃N₃O — CID 118255512

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

IUPAC12-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

SMILESCC1CCC(Oc2ccc3ccc(C(C)N4C5CCC4c4cncnc4C5)cc3c2C(F)(F)F)CC1

InChIInChI=1S/C29H32F3N3O/c1-17-3-9-22(10-4-17)36-27-12-7-19-5-6-20(13-23(19)28(27)29(30,31)32)18(2)35-21-8-11-26(35)24-15-33-16-34-25(24)14-21/h5-7,12-13,15-18,21-22,26H,3-4,8-11,14H2,1-2H3

InChIKeyJLVDDBFILSAQCV-UHFFFAOYSA-N

MW495.59 g/mol

LogP7.43

Rot. Bonds4

About JLVDDBFILSAQCV-VFTYJKHTSA-N

JLVDDBFILSAQCV-VFTYJKHTSA-N (PubChem CID 118255512) has the molecular formula C₂₉H₃₂F₃N₃O and a molecular weight of 495.59 g/mol. Its IUPAC name is 12-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name	JLVDDBFILSAQCV-VFTYJKHTSA-N
PubChem CID	118255512
Molecular Formula	C₂₉H₃₂F₃N₃O
Molecular Weight	495.59 g/mol
Exact Mass	495.25
IUPAC Name	12-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILES	CC1CCC(Oc2ccc3ccc(C(C)N4C5CCC4c4cncnc4C5)cc3c2C(F)(F)F)CC1
InChI	InChI=1S/C29H32F3N3O/c1-17-3-9-22(10-4-17)36-27-12-7-19-5-6-20(13-23(19)28(27)29(30,31)32)18(2)35-21-8-11-26(35)24-15-33-16-34-25(24)14-21/h5-7,12-13,15-18,21-22,26H,3-4,8-11,14H2,1-2H3
InChIKey	JLVDDBFILSAQCV-UHFFFAOYSA-N
XLogP	7.43
TPSA	38.25 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of JLVDDBFILSAQCV-VFTYJKHTSA-N?

The IUPAC name of JLVDDBFILSAQCV-VFTYJKHTSA-N (CID 118255512) is 12-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

What is the SMILES notation for JLVDDBFILSAQCV-VFTYJKHTSA-N?

The canonical SMILES for JLVDDBFILSAQCV-VFTYJKHTSA-N is CC1CCC(Oc2ccc3ccc(C(C)N4C5CCC4c4cncnc4C5)cc3c2C(F)(F)F)CC1.

What is the InChIKey of JLVDDBFILSAQCV-VFTYJKHTSA-N?

The InChIKey is JLVDDBFILSAQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O/c1-17-3-9-22(10-4-17)36-27-12-7-19-5-6-20(13-23(19)28(27)29(30,31)32)18(2)35-21-8-11-26(35)24-15-33-16-34-25(24)14-21/h5-7,12-13,15-18,21-22,26H,3-4,8-11,14H2,1-2H3.

What are the key properties of JLVDDBFILSAQCV-VFTYJKHTSA-N?

JLVDDBFILSAQCV-VFTYJKHTSA-N has a molecular weight of 495.59 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for JLVDDBFILSAQCV-VFTYJKHTSA-N is sourced from PubChem (CID 118255512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118255512 — identifiers, structure, computed properties (public domain)

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