ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate

C20H29FN4O3 — CID 113107632

IUPACethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C20H29FN4O3/c1-2-28-20(27)25-9-7-18(8-10-25)23-11-13-24(14-12-23)19(26)22-15-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3,(H,22,26)
InChIKeyWLNXQEUAGKBMML-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.27
Rot. Bonds4

About ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 113107632) has the molecular formula C20H29FN4O3 and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID113107632
Molecular FormulaC20H29FN4O3
Molecular Weight392.48 g/mol
Exact Mass392.22
IUPAC Nameethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C20H29FN4O3/c1-2-28-20(27)25-9-7-18(8-10-25)23-11-13-24(14-12-23)19(26)22-15-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3,(H,22,26)
InChIKeyWLNXQEUAGKBMML-UHFFFAOYSA-N
XLogP2.27
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530680
ethyl 4-[3-(4-fluoroanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 45245692
ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 26335358
ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108975803
N-benzyl-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 110874461
N-[(4-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine-1-carboxamide
CID 91918293
ethyl 4-[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]piperidine-1-carboxylate
CID 56917298
4-(3-hydroxyazetidin-1-yl)-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
CID 162628442
ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113110044
N-benzyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 71192982
ethyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
CID 68677207
ethyl 4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate (CID 113107632) is ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is WLNXQEUAGKBMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O3/c1-2-28-20(27)25-9-7-18(8-10-25)23-11-13-24(14-12-23)19(26)22-15-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 113107632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).