3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione

C26H27FN4O3 — CID 23601901

IUPAC3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
SMILESO=C(c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H27FN4O3/c27-20-5-1-2-6-21(20)29-13-15-31(16-14-29)26(34)19-9-7-18(8-10-19)17-28-22-23(25(33)24(22)32)30-11-3-4-12-30/h1-2,5-10,28H,3-4,11-17H2
InChIKeyIJAXYFKWKJOYLC-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.60
Rot. Bonds6

About 3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione

3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (PubChem CID 23601901) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
PubChem CID23601901
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
SMILESO=C(c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H27FN4O3/c27-20-5-1-2-6-21(20)29-13-15-31(16-14-29)26(34)19-9-7-18(8-10-19)17-28-22-23(25(33)24(22)32)30-11-3-4-12-30/h1-2,5-10,28H,3-4,11-17H2
InChIKeyIJAXYFKWKJOYLC-UHFFFAOYSA-N
XLogP2.60
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
[2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109255410
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763
[4-(2-fluorophenyl)piperazin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84571000
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide
CID 55821119
4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide
CID 23601903
[4-(2-fluorophenyl)piperazin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
CID 6471948
4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]-N-(4-methylphenyl)benzamide
CID 46374719
2-ethyl-N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]butanamide
CID 17309248
[4-(2-fluorophenyl)piperazin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
CID 6472277
4-(2-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 134006291

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (CID 23601901) is 3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is O=C(c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The InChIKey is IJAXYFKWKJOYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c27-20-5-1-2-6-21(20)29-13-15-31(16-14-29)26(34)19-9-7-18(8-10-19)17-28-22-23(25(33)24(22)32)30-11-3-4-12-30/h1-2,5-10,28H,3-4,11-17H2.
What are the key properties of 3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione has a molecular weight of 462.53 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23601901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).