5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one

C26H30F3N3O2 — CID 159298658

IUPAC5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one
SMILESO=C(CCCC1CC1)C/N=C(\c1ccccn1)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C26H30F3N3O2/c27-26(28,29)22-8-1-2-10-24(22)34-21-13-16-32(17-14-21)25(23-9-3-4-15-30-23)31-18-20(33)7-5-6-19-11-12-19/h1-4,8-10,15,19,21H,5-7,11-14,16-18H2/b31-25+
InChIKeyWOZUSWFWEIFVDH-QCKNELIISA-N
MW473.54 g/mol
LogP5.54
Rot. Bonds9

About 5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one

5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one (PubChem CID 159298658) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one.

Molecular Properties

Compound Name5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one
PubChem CID159298658
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one
SMILESO=C(CCCC1CC1)C/N=C(\c1ccccn1)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C26H30F3N3O2/c27-26(28,29)22-8-1-2-10-24(22)34-21-13-16-32(17-14-21)25(23-9-3-4-15-30-23)31-18-20(33)7-5-6-19-11-12-19/h1-4,8-10,15,19,21H,5-7,11-14,16-18H2/b31-25+
InChIKeyWOZUSWFWEIFVDH-QCKNELIISA-N
XLogP5.54
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
(2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid
CID 151166475
pyridin-2-yl-[4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 142654869
4-pyrimidin-2-yloxy-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 90558855
(3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
CID 25052480
(3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
CID 145485995
4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one
CID 158967495
pyridin-2-yl-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 56861683
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde
CID 90911845
1-[4-[4-amino-2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 165404119
5-(1H-pyrazol-4-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine
CID 141215372
3,3,3-trifluoro-1-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]propan-1-one
CID 129417057

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one?
The IUPAC name of 5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one (CID 159298658) is 5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one.
What is the SMILES notation for 5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one?
The canonical SMILES for 5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one is O=C(CCCC1CC1)C/N=C(\c1ccccn1)N1CCC(Oc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one?
The InChIKey is WOZUSWFWEIFVDH-QCKNELIISA-N. The full InChI is InChI=1S/C26H30F3N3O2/c27-26(28,29)22-8-1-2-10-24(22)34-21-13-16-32(17-14-21)25(23-9-3-4-15-30-23)31-18-20(33)7-5-6-19-11-12-19/h1-4,8-10,15,19,21H,5-7,11-14,16-18H2/b31-25+.
What are the key properties of 5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one?
5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one has a molecular weight of 473.54 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methylidene]amino]pentan-2-one is sourced from PubChem (CID 159298658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).