4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide

C28H47F3N4O2 — CID 147318651

IUPAC4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide
SMILESO=C(CCCC1CCCCC1)NC1CCC(N2CCN(C(=O)NC3CCCCC3C(F)(F)F)CC2)CC1
InChIInChI=1S/C28H47F3N4O2/c29-28(30,31)24-10-4-5-11-25(24)33-27(37)35-19-17-34(18-20-35)23-15-13-22(14-16-23)32-26(36)12-6-9-21-7-2-1-3-8-21/h21-25H,1-20H2,(H,32,36)(H,33,37)
InChIKeyCZJFJYAIXBTLJY-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.61
Rot. Bonds7

About 4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide

4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide (PubChem CID 147318651) has the molecular formula C28H47F3N4O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide
PubChem CID147318651
Molecular FormulaC28H47F3N4O2
Molecular Weight528.70 g/mol
Exact Mass528.37
IUPAC Name4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide
SMILESO=C(CCCC1CCCCC1)NC1CCC(N2CCN(C(=O)NC3CCCCC3C(F)(F)F)CC2)CC1
InChIInChI=1S/C28H47F3N4O2/c29-28(30,31)24-10-4-5-11-25(24)33-27(37)35-19-17-34(18-20-35)23-15-13-22(14-16-23)32-26(36)12-6-9-21-7-2-1-3-8-21/h21-25H,1-20H2,(H,32,36)(H,33,37)
InChIKeyCZJFJYAIXBTLJY-UHFFFAOYSA-N
XLogP5.61
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide (CID 147318651) is 4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide is O=C(CCCC1CCCCC1)NC1CCC(N2CCN(C(=O)NC3CCCCC3C(F)(F)F)CC2)CC1.
What is the InChIKey of 4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide?
The InChIKey is CZJFJYAIXBTLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47F3N4O2/c29-28(30,31)24-10-4-5-11-25(24)33-27(37)35-19-17-34(18-20-35)23-15-13-22(14-16-23)32-26(36)12-6-9-21-7-2-1-3-8-21/h21-25H,1-20H2,(H,32,36)(H,33,37).
What are the key properties of 4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide?
4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide has a molecular weight of 528.70 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyclohexylbutanoylamino)cyclohexyl]-N-[2-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide is sourced from PubChem (CID 147318651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).