N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide

C17H21ClFN3O6 — CID 3871536

IUPACN-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide
SMILESCC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)c2ccc(F)c(Cl)c2)C1)C(N)=O
InChIInChI=1S/C17H21ClFN3O6/c1-7(14(20)25)21-16(27)17(28)5-11(13(24)12(23)6-17)22-15(26)8-2-3-10(19)9(18)4-8/h2-4,7,11-13,23-24,28H,5-6H2,1H3,(H2,20,25)(H,21,27)(H,22,26)
InChIKeyHAMFJDWOIALMPM-UHFFFAOYSA-N
MW417.82 g/mol
LogP-1.19
Rot. Bonds5

About N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide

N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide (PubChem CID 3871536) has the molecular formula C17H21ClFN3O6 and a molecular weight of 417.82 g/mol. Its IUPAC name is N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide
PubChem CID3871536
Molecular FormulaC17H21ClFN3O6
Molecular Weight417.82 g/mol
Exact Mass417.11
IUPAC NameN-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide
SMILESCC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)c2ccc(F)c(Cl)c2)C1)C(N)=O
InChIInChI=1S/C17H21ClFN3O6/c1-7(14(20)25)21-16(27)17(28)5-11(13(24)12(23)6-17)22-15(26)8-2-3-10(19)9(18)4-8/h2-4,7,11-13,23-24,28H,5-6H2,1H3,(H2,20,25)(H,21,27)(H,22,26)
InChIKeyHAMFJDWOIALMPM-UHFFFAOYSA-N
XLogP-1.19
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.82
LogP ≤ 5-1.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide (CID 3871536) is N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide is CC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)c2ccc(F)c(Cl)c2)C1)C(N)=O.
What is the InChIKey of N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide?
The InChIKey is HAMFJDWOIALMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O6/c1-7(14(20)25)21-16(27)17(28)5-11(13(24)12(23)6-17)22-15(26)8-2-3-10(19)9(18)4-8/h2-4,7,11-13,23-24,28H,5-6H2,1H3,(H2,20,25)(H,21,27)(H,22,26).
What are the key properties of N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide?
N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide has a molecular weight of 417.82 g/mol, XLogP of -1.19, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 3871536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).