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

C18H21F3N4O6 — CID 7050081

IUPAC(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESC[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1)C(N)=O
InChIInChI=1S/C18H21F3N4O6/c1-8(15(22)28)23-16(29)9-6-12(14(27)13(26)7-9)25-17(30)24-10-2-4-11(5-3-10)31-18(19,20)21/h2-6,8,12-14,26-27H,7H2,1H3,(H2,22,28)(H,23,29)(H2,24,25,30)/t8-,12-,13-,14-/m1/s1
InChIKeyTXDXQAOVRJYWHB-HKSFMPNISA-N
MW446.38 g/mol
LogP0.12
Rot. Bonds6

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

(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (PubChem CID 7050081) has the molecular formula C18H21F3N4O6 and a molecular weight of 446.38 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
PubChem CID7050081
Molecular FormulaC18H21F3N4O6
Molecular Weight446.38 g/mol
Exact Mass446.14
IUPAC Name(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESC[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1)C(N)=O
InChIInChI=1S/C18H21F3N4O6/c1-8(15(22)28)23-16(29)9-6-12(14(27)13(26)7-9)25-17(30)24-10-2-4-11(5-3-10)31-18(19,20)21/h2-6,8,12-14,26-27H,7H2,1H3,(H2,22,28)(H,23,29)(H2,24,25,30)/t8-,12-,13-,14-/m1/s1
InChIKeyTXDXQAOVRJYWHB-HKSFMPNISA-N
XLogP0.12
TPSA163.01 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (CID 7050081) is (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is C[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1)C(N)=O.
What is the InChIKey of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The InChIKey is TXDXQAOVRJYWHB-HKSFMPNISA-N. The full InChI is InChI=1S/C18H21F3N4O6/c1-8(15(22)28)23-16(29)9-6-12(14(27)13(26)7-9)25-17(30)24-10-2-4-11(5-3-10)31-18(19,20)21/h2-6,8,12-14,26-27H,7H2,1H3,(H2,22,28)(H,23,29)(H2,24,25,30)/t8-,12-,13-,14-/m1/s1.
What are the key properties of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide has a molecular weight of 446.38 g/mol, XLogP of 0.12, 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-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 7050081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).