N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide

C30H35ClFN3O2 — CID 23883500

IUPACN-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
SMILESCC(C)(CN)CN(Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1Cl)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H35ClFN3O2/c1-29(2,3)23-11-9-20(10-12-23)27(36)34-25-13-14-26(31)22(16-25)17-35(19-30(4,5)18-33)28(37)21-7-6-8-24(32)15-21/h6-16H,17-19,33H2,1-5H3,(H,34,36)
InChIKeyFZOOAXOBJGQWKD-UHFFFAOYSA-N
MW524.08 g/mol
LogP6.66
Rot. Bonds8

About N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide

N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide (PubChem CID 23883500) has the molecular formula C30H35ClFN3O2 and a molecular weight of 524.08 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
PubChem CID23883500
Molecular FormulaC30H35ClFN3O2
Molecular Weight524.08 g/mol
Exact Mass523.24
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
SMILESCC(C)(CN)CN(Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1Cl)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H35ClFN3O2/c1-29(2,3)23-11-9-20(10-12-23)27(36)34-25-13-14-26(31)22(16-25)17-35(19-30(4,5)18-33)28(37)21-7-6-8-24(32)15-21/h6-16H,17-19,33H2,1-5H3,(H,34,36)
InChIKeyFZOOAXOBJGQWKD-UHFFFAOYSA-N
XLogP6.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.08
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide with MolForge

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Related Compounds

methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23933553
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclopropanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23795138
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide
CID 23736687
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23736138
N-[3-[[3-aminopropyl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]-3,4-dimethoxybenzamide
CID 23913299
N-[4-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23937548
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
CID 23938506
N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23799827
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23849496
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23995093
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23796119
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23848981

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide (CID 23883500) is N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide is CC(C)(CN)CN(Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1Cl)C(=O)c1cccc(F)c1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide?
The InChIKey is FZOOAXOBJGQWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O2/c1-29(2,3)23-11-9-20(10-12-23)27(36)34-25-13-14-26(31)22(16-25)17-35(19-30(4,5)18-33)28(37)21-7-6-8-24(32)15-21/h6-16H,17-19,33H2,1-5H3,(H,34,36).
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide?
N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide has a molecular weight of 524.08 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 23883500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).