1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine

C25H36FN3 — CID 143957595

IUPAC1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine
SMILESCCC/C=C(/C1=C(c2cc(C)c(F)cc2C)C(CC)C(C)=N1)N1CCN(C)CC1
InChIInChI=1S/C25H36FN3/c1-7-9-10-23(29-13-11-28(6)12-14-29)25-24(20(8-2)19(5)27-25)21-15-18(4)22(26)16-17(21)3/h10,15-16,20H,7-9,11-14H2,1-6H3/b23-10-
InChIKeyPBXDHOGRDXWAEY-RMORIDSASA-N
MW397.58 g/mol
LogP5.59
Rot. Bonds6

About 1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine

1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine (PubChem CID 143957595) has the molecular formula C25H36FN3 and a molecular weight of 397.58 g/mol. Its IUPAC name is 1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine
PubChem CID143957595
Molecular FormulaC25H36FN3
Molecular Weight397.58 g/mol
Exact Mass397.29
IUPAC Name1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine
SMILESCCC/C=C(/C1=C(c2cc(C)c(F)cc2C)C(CC)C(C)=N1)N1CCN(C)CC1
InChIInChI=1S/C25H36FN3/c1-7-9-10-23(29-13-11-28(6)12-14-29)25-24(20(8-2)19(5)27-25)21-15-18(4)22(26)16-17(21)3/h10,15-16,20H,7-9,11-14H2,1-6H3/b23-10-
InChIKeyPBXDHOGRDXWAEY-RMORIDSASA-N
XLogP5.59
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine?
The IUPAC name of 1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine (CID 143957595) is 1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine?
The canonical SMILES for 1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine is CCC/C=C(/C1=C(c2cc(C)c(F)cc2C)C(CC)C(C)=N1)N1CCN(C)CC1.
What is the InChIKey of 1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine?
The InChIKey is PBXDHOGRDXWAEY-RMORIDSASA-N. The full InChI is InChI=1S/C25H36FN3/c1-7-9-10-23(29-13-11-28(6)12-14-29)25-24(20(8-2)19(5)27-25)21-15-18(4)22(26)16-17(21)3/h10,15-16,20H,7-9,11-14H2,1-6H3/b23-10-.
What are the key properties of 1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine?
1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine has a molecular weight of 397.58 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine is sourced from PubChem (CID 143957595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).