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

C29H41FN2O4 — CID 123400938

IUPAC[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2(C(N)=O)CCC(CCN3CCC(C(=O)c4ccc(F)cc4)CC3)CC2)CC1
InChIInChI=1S/C29H41FN2O4/c1-20-2-4-24(5-3-20)27(34)36-29(28(31)35)15-10-21(11-16-29)12-17-32-18-13-23(14-19-32)26(33)22-6-8-25(30)9-7-22/h6-9,20-21,23-24H,2-5,10-19H2,1H3,(H2,31,35)
InChIKeyRHKRFPYIPUBULA-UHFFFAOYSA-N
MW500.66 g/mol
LogP4.89
Rot. Bonds8

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

[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 123400938) has the molecular formula C29H41FN2O4 and a molecular weight of 500.66 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
PubChem CID123400938
Molecular FormulaC29H41FN2O4
Molecular Weight500.66 g/mol
Exact Mass500.31
IUPAC Name[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2(C(N)=O)CCC(CCN3CCC(C(=O)c4ccc(F)cc4)CC3)CC2)CC1
InChIInChI=1S/C29H41FN2O4/c1-20-2-4-24(5-3-20)27(34)36-29(28(31)35)15-10-21(11-16-29)12-17-32-18-13-23(14-19-32)26(33)22-6-8-25(30)9-7-22/h6-9,20-21,23-24H,2-5,10-19H2,1H3,(H2,31,35)
InChIKeyRHKRFPYIPUBULA-UHFFFAOYSA-N
XLogP4.89
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.89
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] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate (CID 123400938) is [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OC2(C(N)=O)CCC(CCN3CCC(C(=O)c4ccc(F)cc4)CC3)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is RHKRFPYIPUBULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN2O4/c1-20-2-4-24(5-3-20)27(34)36-29(28(31)35)15-10-21(11-16-29)12-17-32-18-13-23(14-19-32)26(33)22-6-8-25(30)9-7-22/h6-9,20-21,23-24H,2-5,10-19H2,1H3,(H2,31,35).
What are the key properties of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 500.66 g/mol, XLogP of 4.89, 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] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 123400938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).