ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate

C21H30FN3O3 — CID 47802432

IUPACethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCCN(Cc3cccc(F)c3)C2)CC1
InChIInChI=1S/C21H30FN3O3/c1-2-28-21(27)25-11-8-19(9-12-25)23-20(26)17-6-4-10-24(15-17)14-16-5-3-7-18(22)13-16/h3,5,7,13,17,19H,2,4,6,8-12,14-15H2,1H3,(H,23,26)
InChIKeyCCJQCZLPKYNSLK-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.77
Rot. Bonds5

About ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 47802432) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID47802432
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Nameethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCCN(Cc3cccc(F)c3)C2)CC1
InChIInChI=1S/C21H30FN3O3/c1-2-28-21(27)25-11-8-19(9-12-25)23-20(26)17-6-4-10-24(15-17)14-16-5-3-7-18(22)13-16/h3,5,7,13,17,19H,2,4,6,8-12,14-15H2,1H3,(H,23,26)
InChIKeyCCJQCZLPKYNSLK-UHFFFAOYSA-N
XLogP2.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(3-fluorophenyl)methyl]-N-propylpiperidine-3-carboxamide
CID 95138806
N-cyclohexyl-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43918586
(3R)-N-cyclopropyl-1-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 29085751
1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea
CID 86859369
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 119611972
(3S)-N-[2-(dimethylamino)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94816306
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide;dihydrochloride
CID 119611971
(3R)-1-[(3-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94819145
N-[1-(aminomethyl)cyclopentyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 119567883
ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920591
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 47805198
1-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 53289357

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 47802432) is ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CCCN(Cc3cccc(F)c3)C2)CC1.
What is the InChIKey of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is CCJQCZLPKYNSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-2-28-21(27)25-11-8-19(9-12-25)23-20(26)17-6-4-10-24(15-17)14-16-5-3-7-18(22)13-16/h3,5,7,13,17,19H,2,4,6,8-12,14-15H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 47802432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).