N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide

C16H19ClFN3O6 — CID 3841816

IUPACN-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide
SMILESNC(=O)CNC(=O)C1(O)CC(O)C(O)C(NC(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H19ClFN3O6/c17-8-3-7(1-2-9(8)18)14(25)21-10-4-16(27,5-11(22)13(10)24)15(26)20-6-12(19)23/h1-3,10-11,13,22,24,27H,4-6H2,(H2,19,23)(H,20,26)(H,21,25)
InChIKeyAXOZMSRGVMDUPS-UHFFFAOYSA-N
MW403.79 g/mol
LogP-1.57
Rot. Bonds5

About N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide

N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide (PubChem CID 3841816) has the molecular formula C16H19ClFN3O6 and a molecular weight of 403.79 g/mol. Its IUPAC name is N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide
PubChem CID3841816
Molecular FormulaC16H19ClFN3O6
Molecular Weight403.79 g/mol
Exact Mass403.09
IUPAC NameN-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide
SMILESNC(=O)CNC(=O)C1(O)CC(O)C(O)C(NC(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H19ClFN3O6/c17-8-3-7(1-2-9(8)18)14(25)21-10-4-16(27,5-11(22)13(10)24)15(26)20-6-12(19)23/h1-3,10-11,13,22,24,27H,4-6H2,(H2,19,23)(H,20,26)(H,21,25)
InChIKeyAXOZMSRGVMDUPS-UHFFFAOYSA-N
XLogP-1.57
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 5-1.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide
CID 3871536
(1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 11865651
N-[(1R,2R)-2-carbamoylcyclohexyl]-3-chloro-4-fluorobenzamide
CID 124601145
N-(2-carbamoylcyclohexyl)-3-chloro-4-fluorobenzamide
CID 122147253
3-chloro-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114631205
N-(2-aminocyclopropyl)-3,4-difluorobenzamide
CID 43593845
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677
2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82872618
N-(2-aminocyclopropyl)-4-chlorobenzamide
CID 43593825
N-[[4-(aminomethyl)phenyl]methyl]-3-chloro-4-fluorobenzamide
CID 82880028
N-(2-aminocyclopropyl)-4-fluoro-3-methylbenzamide
CID 63214074
3-chloro-N-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 24964486

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide (CID 3841816) is N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide is NC(=O)CNC(=O)C1(O)CC(O)C(O)C(NC(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide?
The InChIKey is AXOZMSRGVMDUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O6/c17-8-3-7(1-2-9(8)18)14(25)21-10-4-16(27,5-11(22)13(10)24)15(26)20-6-12(19)23/h1-3,10-11,13,22,24,27H,4-6H2,(H2,19,23)(H,20,26)(H,21,25).
What are the key properties of N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide?
N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide has a molecular weight of 403.79 g/mol, XLogP of -1.57, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-amino-2-oxoethyl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 3841816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).