[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate

C25H33FN2O4 — CID 123179664

IUPAC[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate
SMILESNC(=O)C1(OC(=O)C2CC2)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C25H33FN2O4/c26-21-5-3-18(4-6-21)22(29)19-10-15-28(16-11-19)14-9-17-7-12-25(13-8-17,24(27)31)32-23(30)20-1-2-20/h3-6,17,19-20H,1-2,7-16H2,(H2,27,31)
InChIKeyKUQPHHHSHWEBQD-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.48
Rot. Bonds8

About [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate

[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate (PubChem CID 123179664) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate
PubChem CID123179664
Molecular FormulaC25H33FN2O4
Molecular Weight444.55 g/mol
Exact Mass444.24
IUPAC Name[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate
SMILESNC(=O)C1(OC(=O)C2CC2)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C25H33FN2O4/c26-21-5-3-18(4-6-21)22(29)19-10-15-28(16-11-19)14-9-17-7-12-25(13-8-17,24(27)31)32-23(30)20-1-2-20/h3-6,17,19-20H,1-2,7-16H2,(H2,27,31)
InChIKeyKUQPHHHSHWEBQD-UHFFFAOYSA-N
XLogP3.48
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate (CID 123179664) is [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate is NC(=O)C1(OC(=O)C2CC2)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate?
The InChIKey is KUQPHHHSHWEBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4/c26-21-5-3-18(4-6-21)22(29)19-10-15-28(16-11-19)14-9-17-7-12-25(13-8-17,24(27)31)32-23(30)20-1-2-20/h3-6,17,19-20H,1-2,7-16H2,(H2,27,31).
What are the key properties of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate?
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate has a molecular weight of 444.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] cyclopropanecarboxylate is sourced from PubChem (CID 123179664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).