N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

C18H23F3N4O7 — CID 3802078

IUPACN-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O
InChIInChI=1S/C18H23F3N4O7/c1-8(14(22)28)23-15(29)17(31)6-11(13(27)12(26)7-17)25-16(30)24-9-2-4-10(5-3-9)32-18(19,20)21/h2-5,8,11-13,26-27,31H,6-7H2,1H3,(H2,22,28)(H,23,29)(H2,24,25,30)
InChIKeyNQFCUYXMAGBAEK-UHFFFAOYSA-N
MW464.40 g/mol
LogP-0.69
Rot. Bonds6

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

N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 3802078) has the molecular formula C18H23F3N4O7 and a molecular weight of 464.40 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID3802078
Molecular FormulaC18H23F3N4O7
Molecular Weight464.40 g/mol
Exact Mass464.15
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O
InChIInChI=1S/C18H23F3N4O7/c1-8(14(22)28)23-15(29)17(31)6-11(13(27)12(26)7-17)25-16(30)24-9-2-4-10(5-3-9)32-18(19,20)21/h2-5,8,11-13,26-27,31H,6-7H2,1H3,(H2,22,28)(H,23,29)(H2,24,25,30)
InChIKeyNQFCUYXMAGBAEK-UHFFFAOYSA-N
XLogP-0.69
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 5-0.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 7050081
(3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 7050095
methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate
CID 7114660
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 7134443
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134477
(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134483
(1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134494
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134500
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134525
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134536
(3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 11866293
(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 11882550

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 3802078) is N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is CC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is NQFCUYXMAGBAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O7/c1-8(14(22)28)23-15(29)17(31)6-11(13(27)12(26)7-17)25-16(30)24-9-2-4-10(5-3-9)32-18(19,20)21/h2-5,8,11-13,26-27,31H,6-7H2,1H3,(H2,22,28)(H,23,29)(H2,24,25,30).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 464.40 g/mol, XLogP of -0.69, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 3802078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).