AANYUFJTOYVATF-UHFFFAOYSA-N

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

C₃₆H₅₄F₃N₃O₅ — CID 157054144

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

IUPAC5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cc(C)cc3C)CC1)CC2.O=C(O)C(F)(F)F

InChIInChI=1S/C34H53N3O3.C2HF3O2/c1-5-6-12-29-24-37(23-28-10-8-7-9-11-28)33(39)40-34(29)15-19-35(20-16-34)30-13-17-36(18-14-30)32(38)31-26(3)21-25(2)22-27(31)4;3-2(4,5)1(6)7/h21-22,28-30H,5-20,23-24H2,1-4H3;(H,6,7)

InChIKeyAANYUFJTOYVATF-UHFFFAOYSA-N

MW665.84 g/mol

LogP7.52

Rot. Bonds7

About AANYUFJTOYVATF-UHFFFAOYSA-N

AANYUFJTOYVATF-UHFFFAOYSA-N (PubChem CID 157054144) has the molecular formula C₃₆H₅₄F₃N₃O₅ and a molecular weight of 665.84 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	AANYUFJTOYVATF-UHFFFAOYSA-N
PubChem CID	157054144
Molecular Formula	C₃₆H₅₄F₃N₃O₅
Molecular Weight	665.84 g/mol
Exact Mass	665.40
IUPAC Name	5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILES	CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cc(C)cc3C)CC1)CC2.O=C(O)C(F)(F)F
InChI	InChI=1S/C34H53N3O3.C2HF3O2/c1-5-6-12-29-24-37(23-28-10-8-7-9-11-28)33(39)40-34(29)15-19-35(20-16-34)30-13-17-36(18-14-30)32(38)31-26(3)21-25(2)22-27(31)4;3-2(4,5)1(6)7/h21-22,28-30H,5-20,23-24H2,1-4H3;(H,6,7)
InChIKey	AANYUFJTOYVATF-UHFFFAOYSA-N
XLogP	7.52
TPSA	90.39 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of AANYUFJTOYVATF-UHFFFAOYSA-N?

The IUPAC name of AANYUFJTOYVATF-UHFFFAOYSA-N (CID 157054144) is 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for AANYUFJTOYVATF-UHFFFAOYSA-N?

The canonical SMILES for AANYUFJTOYVATF-UHFFFAOYSA-N is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cc(C)cc3C)CC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of AANYUFJTOYVATF-UHFFFAOYSA-N?

The InChIKey is AANYUFJTOYVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N3O3.C2HF3O2/c1-5-6-12-29-24-37(23-28-10-8-7-9-11-28)33(39)40-34(29)15-19-35(20-16-34)30-13-17-36(18-14-30)32(38)31-26(3)21-25(2)22-27(31)4;3-2(4,5)1(6)7/h21-22,28-30H,5-20,23-24H2,1-4H3;(H,6,7).

What are the key properties of AANYUFJTOYVATF-UHFFFAOYSA-N?

AANYUFJTOYVATF-UHFFFAOYSA-N has a molecular weight of 665.84 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for AANYUFJTOYVATF-UHFFFAOYSA-N is sourced from PubChem (CID 157054144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 157054144 — identifiers, structure, computed properties (public domain)

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