tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

C26H30ClFN4O3 — CID 118542551

IUPACtert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc(Cl)cc1NC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C26H30ClFN4O3/c1-16-14-31(8-9-32(16)25(34)35-26(3,4)5)15-20-11-21(27)12-23(17(20)2)30-24(33)18-6-7-22(28)19(10-18)13-29/h6-7,10-12,16H,8-9,14-15H2,1-5H3,(H,30,33)
InChIKeyVGJWCUNFNDNAJW-UHFFFAOYSA-N
MW501.00 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 118542551) has the molecular formula C26H30ClFN4O3 and a molecular weight of 501.00 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID118542551
Molecular FormulaC26H30ClFN4O3
Molecular Weight501.00 g/mol
Exact Mass500.20
IUPAC Nametert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc(Cl)cc1NC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C26H30ClFN4O3/c1-16-14-31(8-9-32(16)25(34)35-26(3,4)5)15-20-11-21(27)12-23(17(20)2)30-24(33)18-6-7-22(28)19(10-18)13-29/h6-7,10-12,16H,8-9,14-15H2,1-5H3,(H,30,33)
InChIKeyVGJWCUNFNDNAJW-UHFFFAOYSA-N
XLogP5.35
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.00
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-[[5-chloro-3-[(6-cyanopyridine-3-carbonyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 126744740
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide
CID 118550171
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-methylbenzamide
CID 118550191
N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 118541370
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-thionitrosophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 134183661
tert-butyl (2S)-4-[[5-chloro-3-[2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-2-oxoethyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 157125771
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-cyanopyridine-4-carboxamide
CID 118541235
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 118550190
tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118544614
3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide
CID 126712151
(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
CID 118542405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 118542551) is tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is Cc1c(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc(Cl)cc1NC(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VGJWCUNFNDNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O3/c1-16-14-31(8-9-32(16)25(34)35-26(3,4)5)15-20-11-21(27)12-23(17(20)2)30-24(33)18-6-7-22(28)19(10-18)13-29/h6-7,10-12,16H,8-9,14-15H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 501.00 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118542551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).