(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

C17H21F3N4O7 — CID 11882550

IUPAC(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)CNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C17H21F3N4O7/c18-17(19,20)31-9-3-1-8(2-4-9)23-15(29)24-10-5-16(30,6-11(25)13(10)27)14(28)22-7-12(21)26/h1-4,10-11,13,25,27,30H,5-7H2,(H2,21,26)(H,22,28)(H2,23,24,29)/t10-,11+,13+,16-/m0/s1
InChIKeyCYRAFCIXVLYVRT-IQDSPRDJSA-N
MW450.37 g/mol
LogP-1.08
Rot. Bonds6

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

(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 11882550) has the molecular formula C17H21F3N4O7 and a molecular weight of 450.37 g/mol. Its IUPAC name is (1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID11882550
Molecular FormulaC17H21F3N4O7
Molecular Weight450.37 g/mol
Exact Mass450.14
IUPAC Name(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)CNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C17H21F3N4O7/c18-17(19,20)31-9-3-1-8(2-4-9)23-15(29)24-10-5-16(30,6-11(25)13(10)27)14(28)22-7-12(21)26/h1-4,10-11,13,25,27,30H,5-7H2,(H2,21,26)(H,22,28)(H2,23,24,29)/t10-,11+,13+,16-/m0/s1
InChIKeyCYRAFCIXVLYVRT-IQDSPRDJSA-N
XLogP-1.08
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 5-1.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 11882550) is (1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is NC(=O)CNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of (1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is CYRAFCIXVLYVRT-IQDSPRDJSA-N. The full InChI is InChI=1S/C17H21F3N4O7/c18-17(19,20)31-9-3-1-8(2-4-9)23-15(29)24-10-5-16(30,6-11(25)13(10)27)14(28)22-7-12(21)26/h1-4,10-11,13,25,27,30H,5-7H2,(H2,21,26)(H,22,28)(H2,23,24,29)/t10-,11+,13+,16-/m0/s1.
What are the key properties of (1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 450.37 g/mol, XLogP of -1.08, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 11882550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).