methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate

C24H26ClF3N4O6 — CID 142793888

IUPACmethyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(N(NC(C)(C)C)C(=O)NC(=O)c2cc(CNC(=O)C(F)(F)F)ccc2Cl)cc1OC
InChIInChI=1S/C24H26ClF3N4O6/c1-23(2,3)31-32(14-7-8-15(20(34)38-5)18(11-14)37-4)22(36)30-19(33)16-10-13(6-9-17(16)25)12-29-21(35)24(26,27)28/h6-11,31H,12H2,1-5H3,(H,29,35)(H,30,33,36)
InChIKeyIBTICWYIIKEUDY-UHFFFAOYSA-N
MW558.94 g/mol
LogP3.97
Rot. Bonds7

About methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate

methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate (PubChem CID 142793888) has the molecular formula C24H26ClF3N4O6 and a molecular weight of 558.94 g/mol. Its IUPAC name is methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate
PubChem CID142793888
Molecular FormulaC24H26ClF3N4O6
Molecular Weight558.94 g/mol
Exact Mass558.15
IUPAC Namemethyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(N(NC(C)(C)C)C(=O)NC(=O)c2cc(CNC(=O)C(F)(F)F)ccc2Cl)cc1OC
InChIInChI=1S/C24H26ClF3N4O6/c1-23(2,3)31-32(14-7-8-15(20(34)38-5)18(11-14)37-4)22(36)30-19(33)16-10-13(6-9-17(16)25)12-29-21(35)24(26,27)28/h6-11,31H,12H2,1-5H3,(H,29,35)(H,30,33,36)
InChIKeyIBTICWYIIKEUDY-UHFFFAOYSA-N
XLogP3.97
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.94
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[(2,2-difluoro-3-hydroxy-3-methylbutanoyl)amino]methyl]-2-methoxybenzoate
CID 100610786
methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate
CID 123619505
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384785
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 62489903
ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704
methyl 5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]-2-methoxybenzoate
CID 78833533
methyl 5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19170678
N-[(3-amino-4-methoxyphenyl)methyl]-2,4-dichlorobenzamide
CID 60972237
2,2,2-trifluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 115190235
2-hydroxy-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-2-methylpropanamide
CID 115178740
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate?
The IUPAC name of methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate (CID 142793888) is methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate is COC(=O)c1ccc(N(NC(C)(C)C)C(=O)NC(=O)c2cc(CNC(=O)C(F)(F)F)ccc2Cl)cc1OC.
What is the InChIKey of methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate?
The InChIKey is IBTICWYIIKEUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4O6/c1-23(2,3)31-32(14-7-8-15(20(34)38-5)18(11-14)37-4)22(36)30-19(33)16-10-13(6-9-17(16)25)12-29-21(35)24(26,27)28/h6-11,31H,12H2,1-5H3,(H,29,35)(H,30,33,36).
What are the key properties of methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate?
methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate has a molecular weight of 558.94 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 142793888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).