3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione

C25H29FN4O3 — CID 98232553

IUPAC3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc([C@@H](CNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)N(C)C)cc1
InChIInChI=1S/C25H29FN4O3/c1-28(2)21(17-4-10-20(33-3)11-5-17)16-27-22-23(25(32)24(22)31)30-14-12-29(13-15-30)19-8-6-18(26)7-9-19/h4-11,21,27H,12-16H2,1-3H3/t21-/m1/s1
InChIKeyQJRVBPCBBIDHRW-OAQYLSRUSA-N
MW452.53 g/mol
LogP2.47
Rot. Bonds8

About 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione

3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 98232553) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID98232553
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc([C@@H](CNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)N(C)C)cc1
InChIInChI=1S/C25H29FN4O3/c1-28(2)21(17-4-10-20(33-3)11-5-17)16-27-22-23(25(32)24(22)31)30-14-12-29(13-15-30)19-8-6-18(26)7-9-19/h4-11,21,27H,12-16H2,1-3H3/t21-/m1/s1
InChIKeyQJRVBPCBBIDHRW-OAQYLSRUSA-N
XLogP2.47
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione (CID 98232553) is 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is COc1ccc([C@@H](CNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)N(C)C)cc1.
What is the InChIKey of 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is QJRVBPCBBIDHRW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-28(2)21(17-4-10-20(33-3)11-5-17)16-27-22-23(25(32)24(22)31)30-14-12-29(13-15-30)19-8-6-18(26)7-9-19/h4-11,21,27H,12-16H2,1-3H3/t21-/m1/s1.
What are the key properties of 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione?
3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 452.53 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98232553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).