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

C26H35FN2O4 — CID 123931505

IUPAC[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OC1(C(N)=O)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C26H35FN2O4/c1-17-16-22(17)24(31)33-26(25(28)32)11-6-18(7-12-26)8-13-29-14-9-20(10-15-29)23(30)19-2-4-21(27)5-3-19/h2-5,17-18,20,22H,6-16H2,1H3,(H2,28,32)
InChIKeyVADVAVXLHSUERX-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.72
Rot. Bonds8

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

[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 123931505) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate
PubChem CID123931505
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Name[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OC1(C(N)=O)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C26H35FN2O4/c1-17-16-22(17)24(31)33-26(25(28)32)11-6-18(7-12-26)8-13-29-14-9-20(10-15-29)23(30)19-2-4-21(27)5-3-19/h2-5,17-18,20,22H,6-16H2,1H3,(H2,28,32)
InChIKeyVADVAVXLHSUERX-UHFFFAOYSA-N
XLogP3.72
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.72
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] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate (CID 123931505) is [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OC1(C(N)=O)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] 2-methylcyclopropane-1-carboxylate?
The InChIKey is VADVAVXLHSUERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-17-16-22(17)24(31)33-26(25(28)32)11-6-18(7-12-26)8-13-29-14-9-20(10-15-29)23(30)19-2-4-21(27)5-3-19/h2-5,17-18,20,22H,6-16H2,1H3,(H2,28,32).
What are the key properties of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate?
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 458.57 g/mol, XLogP of 3.72, 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] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 123931505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).