N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide

C30H32ClFN6O3 — CID 23876141

IUPACN-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide
SMILESNC1CCC(NC(=O)c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)c(NC(=O)c3cccc(F)c3)c2)CC1
InChIInChI=1S/C30H32ClFN6O3/c31-27-11-5-21(18-34-27)30(41)38-14-12-37(13-15-38)26-10-4-20(28(39)35-24-8-6-23(33)7-9-24)17-25(26)36-29(40)19-2-1-3-22(32)16-19/h1-5,10-11,16-18,23-24H,6-9,12-15,33H2,(H,35,39)(H,36,40)
InChIKeyBSSIFSWCFWRIJM-UHFFFAOYSA-N
MW579.08 g/mol
LogP4.09
Rot. Bonds6

About N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide

N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide (PubChem CID 23876141) has the molecular formula C30H32ClFN6O3 and a molecular weight of 579.08 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide
PubChem CID23876141
Molecular FormulaC30H32ClFN6O3
Molecular Weight579.08 g/mol
Exact Mass578.22
IUPAC NameN-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide
SMILESNC1CCC(NC(=O)c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)c(NC(=O)c3cccc(F)c3)c2)CC1
InChIInChI=1S/C30H32ClFN6O3/c31-27-11-5-21(18-34-27)30(41)38-14-12-37(13-15-38)26-10-4-20(28(39)35-24-8-6-23(33)7-9-24)17-25(26)36-29(40)19-2-1-3-22(32)16-19/h1-5,10-11,16-18,23-24H,6-9,12-15,33H2,(H,35,39)(H,36,40)
InChIKeyBSSIFSWCFWRIJM-UHFFFAOYSA-N
XLogP4.09
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.08
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
CID 23990654
N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
CID 23827453
N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23828440
N-(4-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]benzamide
CID 23851812
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
N-(4-aminocyclohexyl)-3-fluorobenzamide
CID 43653117
N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23854951
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676
N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide
CID 23770565
N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
CID 23907873
N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23988858
N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23763411

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide (CID 23876141) is N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide is NC1CCC(NC(=O)c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)c(NC(=O)c3cccc(F)c3)c2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide?
The InChIKey is BSSIFSWCFWRIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O3/c31-27-11-5-21(18-34-27)30(41)38-14-12-37(13-15-38)26-10-4-20(28(39)35-24-8-6-23(33)7-9-24)17-25(26)36-29(40)19-2-1-3-22(32)16-19/h1-5,10-11,16-18,23-24H,6-9,12-15,33H2,(H,35,39)(H,36,40).
What are the key properties of N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide?
N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide has a molecular weight of 579.08 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 23876141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).