N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

C29H38F4N4O3 — CID 58870642

IUPACN-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(OC(F)(F)F)cc3)CC2)c(F)c1
InChIInChI=1S/C29H38F4N4O3/c1-5-20(6-2)27(38)34-22-11-14-25(24(30)19-22)36-15-17-37(18-16-36)26(28(39)35(7-3)8-4)21-9-12-23(13-10-21)40-29(31,32)33/h9-14,19-20,26H,5-8,15-18H2,1-4H3,(H,34,38)
InChIKeyHDXLXOKQGJWRBU-UHFFFAOYSA-N
MW566.64 g/mol
LogP5.83
Rot. Bonds11

About N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 58870642) has the molecular formula C29H38F4N4O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID58870642
Molecular FormulaC29H38F4N4O3
Molecular Weight566.64 g/mol
Exact Mass566.29
IUPAC NameN-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(OC(F)(F)F)cc3)CC2)c(F)c1
InChIInChI=1S/C29H38F4N4O3/c1-5-20(6-2)27(38)34-22-11-14-25(24(30)19-22)36-15-17-37(18-16-36)26(28(39)35(7-3)8-4)21-9-12-23(13-10-21)40-29(31,32)33/h9-14,19-20,26H,5-8,15-18H2,1-4H3,(H,34,38)
InChIKeyHDXLXOKQGJWRBU-UHFFFAOYSA-N
XLogP5.83
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 58870642) is N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(OC(F)(F)F)cc3)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is HDXLXOKQGJWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F4N4O3/c1-5-20(6-2)27(38)34-22-11-14-25(24(30)19-22)36-15-17-37(18-16-36)26(28(39)35(7-3)8-4)21-9-12-23(13-10-21)40-29(31,32)33/h9-14,19-20,26H,5-8,15-18H2,1-4H3,(H,34,38).
What are the key properties of N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 566.64 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(diethylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 58870642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).