N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide

C22H25ClFN3O2 — CID 23825031

IUPACN-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide
SMILESCC(=O)N(Cc1cc(NC(=O)c2ccc(F)cc2)ccc1Cl)C1CCC(N)CC1
InChIInChI=1S/C22H25ClFN3O2/c1-14(28)27(20-9-6-18(25)7-10-20)13-16-12-19(8-11-21(16)23)26-22(29)15-2-4-17(24)5-3-15/h2-5,8,11-12,18,20H,6-7,9-10,13,25H2,1H3,(H,26,29)
InChIKeyQKAOPTWUGJBSIB-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.35
Rot. Bonds5

About N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide

N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide (PubChem CID 23825031) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide
PubChem CID23825031
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC NameN-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide
SMILESCC(=O)N(Cc1cc(NC(=O)c2ccc(F)cc2)ccc1Cl)C1CCC(N)CC1
InChIInChI=1S/C22H25ClFN3O2/c1-14(28)27(20-9-6-18(25)7-10-20)13-16-12-19(8-11-21(16)23)26-22(29)15-2-4-17(24)5-3-15/h2-5,8,11-12,18,20H,6-7,9-10,13,25H2,1H3,(H,26,29)
InChIKeyQKAOPTWUGJBSIB-UHFFFAOYSA-N
XLogP4.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23849496
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23850744
N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23935406
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23963919
benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23904609
N-[2-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-fluorobenzamide
CID 23762344
N-[3-[[acetyl-(2-aminocyclohexyl)amino]methyl]-4-chlorophenyl]cyclopentanecarboxamide
CID 23908761
N-[(4-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3,5-difluorobenzamide
CID 23738640
4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 102617001
N-[2-[acetyl(cyclopropyl)amino]-5-fluorophenyl]-3,4-dichlorobenzamide
CID 113093168
4-chloro-N-(4-fluorophenyl)-3-methylbenzamide
CID 122630273
N-[4-[[(4-aminocyclohexyl)-benzoylamino]methyl]phenyl]benzamide
CID 23913041

Frequently Asked Questions

What is the IUPAC name of N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide (CID 23825031) is N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide is CC(=O)N(Cc1cc(NC(=O)c2ccc(F)cc2)ccc1Cl)C1CCC(N)CC1.
What is the InChIKey of N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide?
The InChIKey is QKAOPTWUGJBSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-14(28)27(20-9-6-18(25)7-10-20)13-16-12-19(8-11-21(16)23)26-22(29)15-2-4-17(24)5-3-15/h2-5,8,11-12,18,20H,6-7,9-10,13,25H2,1H3,(H,26,29).
What are the key properties of N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide?
N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide has a molecular weight of 417.91 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide is sourced from PubChem (CID 23825031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).