(3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide

C17H19F3N4O6 — CID 11866293

IUPAC(3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESNC(=O)CNC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C17H19F3N4O6/c18-17(19,20)30-10-3-1-9(2-4-10)23-16(29)24-11-5-8(6-12(25)14(11)27)15(28)22-7-13(21)26/h1-5,11-12,14,25,27H,6-7H2,(H2,21,26)(H,22,28)(H2,23,24,29)/t11-,12-,14-/m1/s1
InChIKeySXRHOSAMHZWNII-YRGRVCCFSA-N
MW432.36 g/mol
LogP-0.27
Rot. Bonds6

About (3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide

(3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (PubChem CID 11866293) has the molecular formula C17H19F3N4O6 and a molecular weight of 432.36 g/mol. Its IUPAC name is (3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
PubChem CID11866293
Molecular FormulaC17H19F3N4O6
Molecular Weight432.36 g/mol
Exact Mass432.13
IUPAC Name(3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESNC(=O)CNC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C17H19F3N4O6/c18-17(19,20)30-10-3-1-9(2-4-10)23-16(29)24-11-5-8(6-12(25)14(11)27)15(28)22-7-13(21)26/h1-5,11-12,14,25,27H,6-7H2,(H2,21,26)(H,22,28)(H2,23,24,29)/t11-,12-,14-/m1/s1
InChIKeySXRHOSAMHZWNII-YRGRVCCFSA-N
XLogP-0.27
TPSA163.01 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (CID 11866293) is (3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is NC(=O)CNC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The InChIKey is SXRHOSAMHZWNII-YRGRVCCFSA-N. The full InChI is InChI=1S/C17H19F3N4O6/c18-17(19,20)30-10-3-1-9(2-4-10)23-16(29)24-11-5-8(6-12(25)14(11)27)15(28)22-7-13(21)26/h1-5,11-12,14,25,27H,6-7H2,(H2,21,26)(H,22,28)(H2,23,24,29)/t11-,12-,14-/m1/s1.
What are the key properties of (3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
(3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide has a molecular weight of 432.36 g/mol, XLogP of -0.27, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 11866293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).