N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C18H26F3N3O2 — CID 25343804

IUPACN-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)OCCCNC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3O2/c1-14(2)26-12-4-7-22-17(25)24-10-8-23(9-11-24)16-6-3-5-15(13-16)18(19,20)21/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,22,25)
InChIKeyGROVOKJASMADRH-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.35
Rot. Bonds6

About N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 25343804) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID25343804
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC NameN-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)OCCCNC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3O2/c1-14(2)26-12-4-7-22-17(25)24-10-8-23(9-11-24)16-6-3-5-15(13-16)18(19,20)21/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,22,25)
InChIKeyGROVOKJASMADRH-UHFFFAOYSA-N
XLogP3.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 25343804) is N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(C)OCCCNC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is GROVOKJASMADRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-14(2)26-12-4-7-22-17(25)24-10-8-23(9-11-24)16-6-3-5-15(13-16)18(19,20)21/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,22,25).
What are the key properties of N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 25343804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).