N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide

C26H37F3N4O — CID 67874719

IUPACN-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide
SMILESNc1ccc(N2CCN(CCCCNC(=O)C3C4CC5CC(C4)CC3C5)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H37F3N4O/c27-26(28,29)22-16-21(3-4-23(22)30)33-9-7-32(8-10-33)6-2-1-5-31-25(34)24-19-12-17-11-18(14-19)15-20(24)13-17/h3-4,16-20,24H,1-2,5-15,30H2,(H,31,34)
InChIKeyCYNUELURXCSZNT-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.38
Rot. Bonds7

About N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide

N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide (PubChem CID 67874719) has the molecular formula C26H37F3N4O and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide
PubChem CID67874719
Molecular FormulaC26H37F3N4O
Molecular Weight478.60 g/mol
Exact Mass478.29
IUPAC NameN-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide
SMILESNc1ccc(N2CCN(CCCCNC(=O)C3C4CC5CC(C4)CC3C5)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H37F3N4O/c27-26(28,29)22-16-21(3-4-23(22)30)33-9-7-32(8-10-33)6-2-1-5-31-25(34)24-19-12-17-11-18(14-19)15-20(24)13-17/h3-4,16-20,24H,1-2,5-15,30H2,(H,31,34)
InChIKeyCYNUELURXCSZNT-UHFFFAOYSA-N
XLogP4.38
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide?
The IUPAC name of N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide (CID 67874719) is N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide.
What is the SMILES notation for N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide?
The canonical SMILES for N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide is Nc1ccc(N2CCN(CCCCNC(=O)C3C4CC5CC(C4)CC3C5)CC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide?
The InChIKey is CYNUELURXCSZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N4O/c27-26(28,29)22-16-21(3-4-23(22)30)33-9-7-32(8-10-33)6-2-1-5-31-25(34)24-19-12-17-11-18(14-19)15-20(24)13-17/h3-4,16-20,24H,1-2,5-15,30H2,(H,31,34).
What are the key properties of N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide?
N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide is sourced from PubChem (CID 67874719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).