[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone

C22H29F3N2O2 — CID 166854390

IUPAC[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
SMILESNC1CCCN(C(=O)C2CC2)C1COC1CCC(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C22H29F3N2O2/c23-16-9-10-17(24)21(25)20(16)13-5-7-15(8-6-13)29-12-19-18(26)2-1-11-27(19)22(28)14-3-4-14/h9-10,13-15,18-19H,1-8,11-12,26H2
InChIKeyGUVKMLPXKYLFBP-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.88
Rot. Bonds5

About [3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone

[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 166854390) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is [3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
PubChem CID166854390
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
SMILESNC1CCCN(C(=O)C2CC2)C1COC1CCC(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C22H29F3N2O2/c23-16-9-10-17(24)21(25)20(16)13-5-7-15(8-6-13)29-12-19-18(26)2-1-11-27(19)22(28)14-3-4-14/h9-10,13-15,18-19H,1-8,11-12,26H2
InChIKeyGUVKMLPXKYLFBP-UHFFFAOYSA-N
XLogP3.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-amino-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854133
[(2R,3S)-3-amino-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854238
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310310
[3-amino-2-[(4-methylcyclohexyl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854080
[(2R,3S)-3-amino-2-[[1-(2-chlorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854183
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217
[(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 166854371
methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 166854002
(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 166854386
N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 170656026
1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]propane-1,2-dione
CID 166854291
1-[3-amino-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-2-methoxyethanone
CID 166854239

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone (CID 166854390) is [3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone is NC1CCCN(C(=O)C2CC2)C1COC1CCC(c2c(F)ccc(F)c2F)CC1.
What is the InChIKey of [3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is GUVKMLPXKYLFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c23-16-9-10-17(24)21(25)20(16)13-5-7-15(8-6-13)29-12-19-18(26)2-1-11-27(19)22(28)14-3-4-14/h9-10,13-15,18-19H,1-8,11-12,26H2.
What are the key properties of [3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone?
[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 410.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 166854390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).