N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride

C54H67Cl3F2N6O8 — CID 160721706

IUPACN-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride
SMILESCNC(=O)C(CC1CCC(N)CC1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)C(CC1CCC(NC(=O)c2ccc(F)cc2)CC1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.O=C(Cl)c1ccc(F)cc1
InChIInChI=1S/C27H33ClFN3O4.C20H30ClN3O3.C7H4ClFO/c1-16(2)36-24-13-8-19(15-22(24)28)26(34)32-23(27(35)30-3)14-17-4-11-21(12-5-17)31-25(33)18-6-9-20(29)10-7-18;1-12(2)27-18-9-6-14(11-16(18)21)19(25)24-17(20(26)23-3)10-13-4-7-15(22)8-5-13;8-7(10)5-1-3-6(9)4-2-5/h6-10,13,15-17,21,23H,4-5,11-12,14H2,1-3H3,(H,30,35)(H,31,33)(H,32,34);6,9,11-13,15,17H,4-5,7-8,10,22H2,1-3H3,(H,23,26)(H,24,25);1-4H
InChIKeyRTENRDCNRNTUGN-UHFFFAOYSA-N
MW1072.52 g/mol
LogP9.57
Rot. Bonds17

About N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride

N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride (PubChem CID 160721706) has the molecular formula C54H67Cl3F2N6O8 and a molecular weight of 1072.52 g/mol. Its IUPAC name is N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride.

Molecular Properties

Compound NameN-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride
PubChem CID160721706
Molecular FormulaC54H67Cl3F2N6O8
Molecular Weight1072.52 g/mol
Exact Mass1070.41
IUPAC NameN-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride
SMILESCNC(=O)C(CC1CCC(N)CC1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)C(CC1CCC(NC(=O)c2ccc(F)cc2)CC1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.O=C(Cl)c1ccc(F)cc1
InChIInChI=1S/C27H33ClFN3O4.C20H30ClN3O3.C7H4ClFO/c1-16(2)36-24-13-8-19(15-22(24)28)26(34)32-23(27(35)30-3)14-17-4-11-21(12-5-17)31-25(33)18-6-9-20(29)10-7-18;1-12(2)27-18-9-6-14(11-16(18)21)19(25)24-17(20(26)23-3)10-13-4-7-15(22)8-5-13;8-7(10)5-1-3-6(9)4-2-5/h6-10,13,15-17,21,23H,4-5,11-12,14H2,1-3H3,(H,30,35)(H,31,33)(H,32,34);6,9,11-13,15,17H,4-5,7-8,10,22H2,1-3H3,(H,23,26)(H,24,25);1-4H
InChIKeyRTENRDCNRNTUGN-UHFFFAOYSA-N
XLogP9.57
TPSA207.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.52
LogP ≤ 59.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride with MolForge

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Related Compounds

N-[(2S)-1-amino-1-oxo-3-piperidin-4-ylpropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 59823421
CID 71194269
CID 71194269
3-chloro-N-[1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 11611586
2-(4-acetyl-2-chlorophenoxy)-N-cyclopropylpropanamide
CID 113389862
2-(2-chloro-4-fluorophenoxy)-N-(4-methylcyclohexyl)propanamide
CID 78840990
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491965
N-(4-aminocyclohexyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide;hydrochloride
CID 119478225
3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 163497823
methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate
CID 143135110
N-cyclopropyl-3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-methylbenzamide
CID 55783367
4-N-(3-chloro-4-methoxyphenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
CID 109043380
N-(4-aminocyclohexyl)-3-ethoxy-4-propoxybenzamide
CID 119477535

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride?
The IUPAC name of N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride (CID 160721706) is N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride.
What is the SMILES notation for N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride?
The canonical SMILES for N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride is CNC(=O)C(CC1CCC(N)CC1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.CNC(=O)C(CC1CCC(NC(=O)c2ccc(F)cc2)CC1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.O=C(Cl)c1ccc(F)cc1.
What is the InChIKey of N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride?
The InChIKey is RTENRDCNRNTUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O4.C20H30ClN3O3.C7H4ClFO/c1-16(2)36-24-13-8-19(15-22(24)28)26(34)32-23(27(35)30-3)14-17-4-11-21(12-5-17)31-25(33)18-6-9-20(29)10-7-18;1-12(2)27-18-9-6-14(11-16(18)21)19(25)24-17(20(26)23-3)10-13-4-7-15(22)8-5-13;8-7(10)5-1-3-6(9)4-2-5/h6-10,13,15-17,21,23H,4-5,11-12,14H2,1-3H3,(H,30,35)(H,31,33)(H,32,34);6,9,11-13,15,17H,4-5,7-8,10,22H2,1-3H3,(H,23,26)(H,24,25);1-4H.
What are the key properties of N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride?
N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride has a molecular weight of 1072.52 g/mol, XLogP of 9.57, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride is sourced from PubChem (CID 160721706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).