N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide

C32H36FN5O3 — CID 23828440

IUPACN-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
SMILESNC1CCC(NC(=O)c2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(NC(=O)Cc3ccccc3)c2)CC1
InChIInChI=1S/C32H36FN5O3/c33-25-9-6-23(7-10-25)32(41)38-18-16-37(17-19-38)29-15-8-24(31(40)35-27-13-11-26(34)12-14-27)21-28(29)36-30(39)20-22-4-2-1-3-5-22/h1-10,15,21,26-27H,11-14,16-20,34H2,(H,35,40)(H,36,39)
InChIKeyAHHUBYBHSXXBOJ-UHFFFAOYSA-N
MW557.67 g/mol
LogP3.97
Rot. Bonds7

About N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide

N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide (PubChem CID 23828440) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
PubChem CID23828440
Molecular FormulaC32H36FN5O3
Molecular Weight557.67 g/mol
Exact Mass557.28
IUPAC NameN-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
SMILESNC1CCC(NC(=O)c2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(NC(=O)Cc3ccccc3)c2)CC1
InChIInChI=1S/C32H36FN5O3/c33-25-9-6-23(7-10-25)32(41)38-18-16-37(17-19-38)29-15-8-24(31(40)35-27-13-11-26(34)12-14-27)21-28(29)36-30(39)20-22-4-2-1-3-5-22/h1-10,15,21,26-27H,11-14,16-20,34H2,(H,35,40)(H,36,39)
InChIKeyAHHUBYBHSXXBOJ-UHFFFAOYSA-N
XLogP3.97
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23988858
N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23826518
N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
CID 23990654
N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide
CID 23876141
N-(4-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]benzamide
CID 23851812
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23819086
N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
CID 23827453
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23854951
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
CID 23791843
N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide
CID 23770565
N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23880714

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide (CID 23828440) is N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide is NC1CCC(NC(=O)c2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(NC(=O)Cc3ccccc3)c2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
The InChIKey is AHHUBYBHSXXBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c33-25-9-6-23(7-10-25)32(41)38-18-16-37(17-19-38)29-15-8-24(31(40)35-27-13-11-26(34)12-14-27)21-28(29)36-30(39)20-22-4-2-1-3-5-22/h1-10,15,21,26-27H,11-14,16-20,34H2,(H,35,40)(H,36,39).
What are the key properties of N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide has a molecular weight of 557.67 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide is sourced from PubChem (CID 23828440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).