N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide

C27H28FN3O2 — CID 23904820

IUPACN-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide
SMILESNC1CCCCC1N(Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C27H28FN3O2/c28-22-10-6-9-21(17-22)27(33)31(25-12-5-4-11-24(25)29)18-19-13-15-23(16-14-19)30-26(32)20-7-2-1-3-8-20/h1-3,6-10,13-17,24-25H,4-5,11-12,18,29H2,(H,30,32)
InChIKeyMWAKTEMVTXKZIG-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.99
Rot. Bonds6

About N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide

N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide (PubChem CID 23904820) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide
PubChem CID23904820
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC NameN-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide
SMILESNC1CCCCC1N(Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C27H28FN3O2/c28-22-10-6-9-21(17-22)27(33)31(25-12-5-4-11-24(25)29)18-19-13-15-23(16-14-19)30-26(32)20-7-2-1-3-8-20/h1-3,6-10,13-17,24-25H,4-5,11-12,18,29H2,(H,30,32)
InChIKeyMWAKTEMVTXKZIG-UHFFFAOYSA-N
XLogP4.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23796763
N-(2-aminocyclohexyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23855461
N-(2-aminocyclohexyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23934541
N-(2-aminocyclohexyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,5-difluorobenzamide
CID 23912042
N-[2-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-3-fluorobenzamide
CID 23960191
N-[4-[[(2-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-3,5-difluorobenzamide
CID 23823004
N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23987825
N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
CID 23820528
N-[4-[[(4-aminocyclohexyl)-benzoylamino]methyl]phenyl]benzamide
CID 23913041
[(1S,2S)-2-aminocyclohexyl]-benzylcarbamic acid
CID 91447786
N-[(4-aminophenyl)methyl]-N-cyclopropyl-3-fluorobenzamide
CID 43460553
N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23913264

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide?
The IUPAC name of N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide (CID 23904820) is N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide.
What is the SMILES notation for N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide?
The canonical SMILES for N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide is NC1CCCCC1N(Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide?
The InChIKey is MWAKTEMVTXKZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-22-10-6-9-21(17-22)27(33)31(25-12-5-4-11-24(25)29)18-19-13-15-23(16-14-19)30-26(32)20-7-2-1-3-8-20/h1-3,6-10,13-17,24-25H,4-5,11-12,18,29H2,(H,30,32).
What are the key properties of N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide?
N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide has a molecular weight of 445.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 23904820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).