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

C16H18FN3O5 — CID 11865661

IUPACN-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide
SMILESNC(=O)CNC(=O)C1=C[C@@H](NC(=O)c2cccc(F)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H18FN3O5/c17-10-3-1-2-8(4-10)16(25)20-11-5-9(6-12(21)14(11)23)15(24)19-7-13(18)22/h1-5,11-12,14,21,23H,6-7H2,(H2,18,22)(H,19,24)(H,20,25)/t11-,12-,14-/m1/s1
InChIKeyXOMSVXUCECADBA-YRGRVCCFSA-N
MW351.33 g/mol
LogP-1.42
Rot. Bonds5

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

N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide (PubChem CID 11865661) has the molecular formula C16H18FN3O5 and a molecular weight of 351.33 g/mol. Its IUPAC name is N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide
PubChem CID11865661
Molecular FormulaC16H18FN3O5
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC NameN-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide
SMILESNC(=O)CNC(=O)C1=C[C@@H](NC(=O)c2cccc(F)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H18FN3O5/c17-10-3-1-2-8(4-10)16(25)20-11-5-9(6-12(21)14(11)23)15(24)19-7-13(18)22/h1-5,11-12,14,21,23H,6-7H2,(H2,18,22)(H,19,24)(H,20,25)/t11-,12-,14-/m1/s1
InChIKeyXOMSVXUCECADBA-YRGRVCCFSA-N
XLogP-1.42
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11553489
N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(isobutylamino)-2,7-dimethyl-8-oxooctan-4-ylamino)-1-oxo-3-phenylpropan-2-yl)benzamide
CID 46204457
N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide
CID 74223566
N-benzoyl-D-glucosamine
CID 99829
Pentanoic acid, 4-((3,4-difluorobenzoyl)amino)-5-((3-methoxypropyl)pentylamino)-5-oxo-, (+-)-
CID 3066771
N-(((2R,3S,4R)-4-amino-3-hydroxytetrahydrofuran-2-yl)methyl)-4-fluorobenzamide
CID 77059071
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
CID 7050084
N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
CID 7050109
N-[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide
CID 11865677
N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
CID 11866287
3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 25390172
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 25390318

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-fluorobenzamide?
The IUPAC name of N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide (CID 11865661) is N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-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-fluorobenzamide?
The canonical SMILES for N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide is NC(=O)CNC(=O)C1=C[C@@H](NC(=O)c2cccc(F)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-fluorobenzamide?
The InChIKey is XOMSVXUCECADBA-YRGRVCCFSA-N. The full InChI is InChI=1S/C16H18FN3O5/c17-10-3-1-2-8(4-10)16(25)20-11-5-9(6-12(21)14(11)23)15(24)19-7-13(18)22/h1-5,11-12,14,21,23H,6-7H2,(H2,18,22)(H,19,24)(H,20,25)/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-fluorobenzamide?
N-[(1R,5R,6R)-3-[(2-amino-2-oxoethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide has a molecular weight of 351.33 g/mol, XLogP of -1.42, 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-fluorobenzamide is sourced from PubChem (CID 11865661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).