4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide

C23H38FN5O2 — CID 177356074

IUPAC4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide
SMILESCOC(C)C(CCC(N)=O)Nc1ccc(N2CCN(CC3CCNCC3)CC2)c(F)c1
InChIInChI=1S/C23H38FN5O2/c1-17(31-2)21(4-6-23(25)30)27-19-3-5-22(20(24)15-19)29-13-11-28(12-14-29)16-18-7-9-26-10-8-18/h3,5,15,17-18,21,26-27H,4,6-14,16H2,1-2H3,(H2,25,30)
InChIKeyZRCOZIGYAKMXGY-UHFFFAOYSA-N
MW435.59 g/mol
LogP2.03
Rot. Bonds10

About 4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide

4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide (PubChem CID 177356074) has the molecular formula C23H38FN5O2 and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide
PubChem CID177356074
Molecular FormulaC23H38FN5O2
Molecular Weight435.59 g/mol
Exact Mass435.30
IUPAC Name4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide
SMILESCOC(C)C(CCC(N)=O)Nc1ccc(N2CCN(CC3CCNCC3)CC2)c(F)c1
InChIInChI=1S/C23H38FN5O2/c1-17(31-2)21(4-6-23(25)30)27-19-3-5-22(20(24)15-19)29-13-11-28(12-14-29)16-18-7-9-26-10-8-18/h3,5,15,17-18,21,26-27H,4,6-14,16H2,1-2H3,(H2,25,30)
InChIKeyZRCOZIGYAKMXGY-UHFFFAOYSA-N
XLogP2.03
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide?
The IUPAC name of 4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide (CID 177356074) is 4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide.
What is the SMILES notation for 4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide?
The canonical SMILES for 4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide is COC(C)C(CCC(N)=O)Nc1ccc(N2CCN(CC3CCNCC3)CC2)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide?
The InChIKey is ZRCOZIGYAKMXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN5O2/c1-17(31-2)21(4-6-23(25)30)27-19-3-5-22(20(24)15-19)29-13-11-28(12-14-29)16-18-7-9-26-10-8-18/h3,5,15,17-18,21,26-27H,4,6-14,16H2,1-2H3,(H2,25,30).
What are the key properties of 4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide?
4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide has a molecular weight of 435.59 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide is sourced from PubChem (CID 177356074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).