tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate

C26H33FN4O4 — CID 55991289

IUPACtert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C26H33FN4O4/c1-18-9-10-19(17-22(18)29-24(33)20-7-5-6-8-21(20)27)23(32)28-11-12-30-13-15-31(16-14-30)25(34)35-26(2,3)4/h5-10,17H,11-16H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyGFRAVBLTLSKBAS-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 55991289) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID55991289
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Nametert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C26H33FN4O4/c1-18-9-10-19(17-22(18)29-24(33)20-7-5-6-8-21(20)27)23(32)28-11-12-30-13-15-31(16-14-30)25(34)35-26(2,3)4/h5-10,17H,11-16H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyGFRAVBLTLSKBAS-UHFFFAOYSA-N
XLogP3.67
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 56543165
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
CID 122546539
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 55957887
tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 138585805
3-benzamido-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 55723788
3-[(2-fluorobenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 130372829
tert-butyl 4-[2-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55932124
2-fluoro-N-[2-methyl-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 39290700
3-benzamido-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 17226356
tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate
CID 55990649
2-fluoro-N-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3455522

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate (CID 55991289) is tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate is Cc1ccc(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1NC(=O)c1ccccc1F.
What is the InChIKey of tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is GFRAVBLTLSKBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-18-9-10-19(17-22(18)29-24(33)20-7-5-6-8-21(20)27)23(32)28-11-12-30-13-15-31(16-14-30)25(34)35-26(2,3)4/h5-10,17H,11-16H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 55991289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).