[1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate

C32H44FN3O3 — CID 156749449

IUPAC[1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate
SMILESCCOc1cc(-c2ccc(F)cn2)c(C2CC2)cc1CN1CCC(CN(C)C2CCC(C)CC2)(OC=O)CC1
InChIInChI=1S/C32H44FN3O3/c1-4-38-31-18-29(30-12-9-26(33)19-34-30)28(24-7-8-24)17-25(31)20-36-15-13-32(14-16-36,39-22-37)21-35(3)27-10-5-23(2)6-11-27/h9,12,17-19,22-24,27H,4-8,10-11,13-16,20-21H2,1-3H3
InChIKeyFHEKVODWEWCWPA-UHFFFAOYSA-N
MW537.72 g/mol
LogP6.18
Rot. Bonds11

About [1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate

[1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate (PubChem CID 156749449) has the molecular formula C32H44FN3O3 and a molecular weight of 537.72 g/mol. Its IUPAC name is [1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate.

Molecular Properties

Compound Name[1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate
PubChem CID156749449
Molecular FormulaC32H44FN3O3
Molecular Weight537.72 g/mol
Exact Mass537.34
IUPAC Name[1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate
SMILESCCOc1cc(-c2ccc(F)cn2)c(C2CC2)cc1CN1CCC(CN(C)C2CCC(C)CC2)(OC=O)CC1
InChIInChI=1S/C32H44FN3O3/c1-4-38-31-18-29(30-12-9-26(33)19-34-30)28(24-7-8-24)17-25(31)20-36-15-13-32(14-16-36,39-22-37)21-35(3)27-10-5-23(2)6-11-27/h9,12,17-19,22-24,27H,4-8,10-11,13-16,20-21H2,1-3H3
InChIKeyFHEKVODWEWCWPA-UHFFFAOYSA-N
XLogP6.18
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-8-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 156749286
ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
CID 118897976
1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid
CID 118037888
1-[cyclohexyl(methyl)amino]-3-[2-[(4-methylpiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45200049
3-cyclopropyl-1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid
CID 118037584
3-[(4,4-diethylpiperidin-1-yl)methyl]-4-ethoxyaniline
CID 63157257
1-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-ethoxyphenyl]ethanol
CID 62931458
ethyl 1-[2-[[5-cyclopropyl-4-(2,6-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897871
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 46967110
4-(cyclopropanecarbonyl)-1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridin-2-one
CID 144836963
(3R)-1-[(2-ethoxyphenyl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335431
1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid
CID 118037510

Frequently Asked Questions

What is the IUPAC name of [1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate?
The IUPAC name of [1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate (CID 156749449) is [1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate.
What is the SMILES notation for [1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate?
The canonical SMILES for [1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate is CCOc1cc(-c2ccc(F)cn2)c(C2CC2)cc1CN1CCC(CN(C)C2CCC(C)CC2)(OC=O)CC1.
What is the InChIKey of [1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate?
The InChIKey is FHEKVODWEWCWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O3/c1-4-38-31-18-29(30-12-9-26(33)19-34-30)28(24-7-8-24)17-25(31)20-36-15-13-32(14-16-36,39-22-37)21-35(3)27-10-5-23(2)6-11-27/h9,12,17-19,22-24,27H,4-8,10-11,13-16,20-21H2,1-3H3.
What are the key properties of [1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate?
[1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate has a molecular weight of 537.72 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-cyclopropyl-2-ethoxy-4-(5-fluoro-2-pyridinyl)phenyl]methyl]-4-[[methyl-(4-methylcyclohexyl)amino]methyl]piperidin-4-yl] formate is sourced from PubChem (CID 156749449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).