N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide

C26H31ClFN3O2 — CID 23935406

IUPACN-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
SMILESNC1CCC(N(Cc2cc(NC(=O)C3CCCC3)ccc2Cl)C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C26H31ClFN3O2/c27-24-13-10-22(30-25(32)17-4-1-2-5-17)15-19(24)16-31(23-11-8-21(29)9-12-23)26(33)18-6-3-7-20(28)14-18/h3,6-7,10,13-15,17,21,23H,1-2,4-5,8-9,11-12,16,29H2,(H,30,32)
InChIKeyGBMACRMLUPXCJM-UHFFFAOYSA-N
MW472.00 g/mol
LogP5.52
Rot. Bonds6

About N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide

N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide (PubChem CID 23935406) has the molecular formula C26H31ClFN3O2 and a molecular weight of 472.00 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
PubChem CID23935406
Molecular FormulaC26H31ClFN3O2
Molecular Weight472.00 g/mol
Exact Mass471.21
IUPAC NameN-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
SMILESNC1CCC(N(Cc2cc(NC(=O)C3CCCC3)ccc2Cl)C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C26H31ClFN3O2/c27-24-13-10-22(30-25(32)17-4-1-2-5-17)15-19(24)16-31(23-11-8-21(29)9-12-23)26(33)18-6-3-7-20(28)14-18/h3,6-7,10,13-15,17,21,23H,1-2,4-5,8-9,11-12,16,29H2,(H,30,32)
InChIKeyGBMACRMLUPXCJM-UHFFFAOYSA-N
XLogP5.52
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.00
LogP ≤ 55.52
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
benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23904609
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclopropanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23795138
N-(4-aminocyclohexyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3,5-difluorobenzamide
CID 23762833
N-[(2-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3-fluorobenzamide
CID 23824862
3-(cyclopropanecarbonylamino)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]benzamide
CID 34577765
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23850744
N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide
CID 23825031
N-[3-[[acetyl-(2-aminocyclohexyl)amino]methyl]-4-chlorophenyl]cyclopentanecarboxamide
CID 23908761
N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23879579
N-[3-[[(2-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]-4-chlorophenyl]cyclopropanecarboxamide
CID 23739109
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
CID 46138113

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide (CID 23935406) is N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide is NC1CCC(N(Cc2cc(NC(=O)C3CCCC3)ccc2Cl)C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide?
The InChIKey is GBMACRMLUPXCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O2/c27-24-13-10-22(30-25(32)17-4-1-2-5-17)15-19(24)16-31(23-11-8-21(29)9-12-23)26(33)18-6-3-7-20(28)14-18/h3,6-7,10,13-15,17,21,23H,1-2,4-5,8-9,11-12,16,29H2,(H,30,32).
What are the key properties of N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide?
N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide has a molecular weight of 472.00 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 23935406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).