2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide

C17H29F4N3O — CID 174589479

IUPAC2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide
SMILESCCC(F)C(=O)NC1CCC(CCN2CCN(C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H29F4N3O/c1-2-15(18)16(25)22-14-5-3-13(4-6-14)7-8-23-9-11-24(12-10-23)17(19,20)21/h13-15H,2-12H2,1H3,(H,22,25)
InChIKeyDPPBBGQLXFYXJR-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.94
Rot. Bonds6

About 2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide

2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide (PubChem CID 174589479) has the molecular formula C17H29F4N3O and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide
PubChem CID174589479
Molecular FormulaC17H29F4N3O
Molecular Weight367.43 g/mol
Exact Mass367.22
IUPAC Name2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide
SMILESCCC(F)C(=O)NC1CCC(CCN2CCN(C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H29F4N3O/c1-2-15(18)16(25)22-14-5-3-13(4-6-14)7-8-23-9-11-24(12-10-23)17(19,20)21/h13-15H,2-12H2,1H3,(H,22,25)
InChIKeyDPPBBGQLXFYXJR-UHFFFAOYSA-N
XLogP2.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide?
The IUPAC name of 2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide (CID 174589479) is 2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide.
What is the SMILES notation for 2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide?
The canonical SMILES for 2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide is CCC(F)C(=O)NC1CCC(CCN2CCN(C(F)(F)F)CC2)CC1.
What is the InChIKey of 2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide?
The InChIKey is DPPBBGQLXFYXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F4N3O/c1-2-15(18)16(25)22-14-5-3-13(4-6-14)7-8-23-9-11-24(12-10-23)17(19,20)21/h13-15H,2-12H2,1H3,(H,22,25).
What are the key properties of 2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide?
2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide has a molecular weight of 367.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide is sourced from PubChem (CID 174589479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).