N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide

C16H17ClFN3O5 — CID 11866287

IUPACN-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
SMILESNC(=O)CNC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H17ClFN3O5/c17-9-3-7(1-2-10(9)18)16(26)21-11-4-8(5-12(22)14(11)24)15(25)20-6-13(19)23/h1-4,11-12,14,22,24H,5-6H2,(H2,19,23)(H,20,25)(H,21,26)/t11-,12-,14-/m1/s1
InChIKeyRYHZCRYXZIIYSU-YRGRVCCFSA-N
MW385.78 g/mol
LogP-0.77
Rot. Bonds5

About N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide

N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide (PubChem CID 11866287) has the molecular formula C16H17ClFN3O5 and a molecular weight of 385.78 g/mol. Its IUPAC name is N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
PubChem CID11866287
Molecular FormulaC16H17ClFN3O5
Molecular Weight385.78 g/mol
Exact Mass385.08
IUPAC NameN-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
SMILESNC(=O)CNC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H17ClFN3O5/c17-9-3-7(1-2-10(9)18)16(26)21-11-4-8(5-12(22)14(11)24)15(25)20-6-13(19)23/h1-4,11-12,14,22,24H,5-6H2,(H2,19,23)(H,20,25)(H,21,26)/t11-,12-,14-/m1/s1
InChIKeyRYHZCRYXZIIYSU-YRGRVCCFSA-N
XLogP-0.77
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide (CID 11866287) is N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide is NC(=O)CNC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide?
The InChIKey is RYHZCRYXZIIYSU-YRGRVCCFSA-N. The full InChI is InChI=1S/C16H17ClFN3O5/c17-9-3-7(1-2-10(9)18)16(26)21-11-4-8(5-12(22)14(11)24)15(25)20-6-13(19)23/h1-4,11-12,14,22,24H,5-6H2,(H2,19,23)(H,20,25)(H,21,26)/t11-,12-,14-/m1/s1.
What are the key properties of N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide?
N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide has a molecular weight of 385.78 g/mol, XLogP of -0.77, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 11866287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).