4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid

C23H25F2N5O4 — CID 70850398

IUPAC4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)cc2F)CC1
InChIInChI=1S/C23H25F2N5O4/c24-17-3-1-2-16(14-17)21(31)28-8-10-29(11-9-28)22(32)26-18-4-5-20(19(25)15-18)27-6-12-30(13-7-27)23(33)34/h1-5,14-15H,6-13H2,(H,26,32)(H,33,34)
InChIKeyBQDHTXJGVKAHPK-UHFFFAOYSA-N
MW473.48 g/mol
LogP2.75
Rot. Bonds3

About 4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid

4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid (PubChem CID 70850398) has the molecular formula C23H25F2N5O4 and a molecular weight of 473.48 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid
PubChem CID70850398
Molecular FormulaC23H25F2N5O4
Molecular Weight473.48 g/mol
Exact Mass473.19
IUPAC Name4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)cc2F)CC1
InChIInChI=1S/C23H25F2N5O4/c24-17-3-1-2-16(14-17)21(31)28-8-10-29(11-9-28)22(32)26-18-4-5-20(19(25)15-18)27-6-12-30(13-7-27)23(33)34/h1-5,14-15H,6-13H2,(H,26,32)(H,33,34)
InChIKeyBQDHTXJGVKAHPK-UHFFFAOYSA-N
XLogP2.75
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorobenzoyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)piperazine-1-carboxamide
CID 25094760
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672081
4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone
CID 161351635
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42672076
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
N-[3-acetamido-5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 30855230
[4-(3,4-difluorophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 86345157
4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 55697312
[3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-phenylmethanone
CID 1152760
3-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017791

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid (CID 70850398) is 4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)cc2F)CC1.
What is the InChIKey of 4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid?
The InChIKey is BQDHTXJGVKAHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O4/c24-17-3-1-2-16(14-17)21(31)28-8-10-29(11-9-28)22(32)26-18-4-5-20(19(25)15-18)27-6-12-30(13-7-27)23(33)34/h1-5,14-15H,6-13H2,(H,26,32)(H,33,34).
What are the key properties of 4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid?
4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 473.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 70850398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).