N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide

C17H22F2N4O6 — CID 3729990

IUPACN-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(F)cc2F)C1)C(N)=O
InChIInChI=1S/C17H22F2N4O6/c1-7(14(20)26)21-15(27)17(29)5-11(13(25)12(24)6-17)23-16(28)22-10-3-2-8(18)4-9(10)19/h2-4,7,11-13,24-25,29H,5-6H2,1H3,(H2,20,26)(H,21,27)(H2,22,23,28)
InChIKeyZUEDMVNQYQGNTG-UHFFFAOYSA-N
MW416.38 g/mol
LogP-1.31
Rot. Bonds5

About N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide

N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 3729990) has the molecular formula C17H22F2N4O6 and a molecular weight of 416.38 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID3729990
Molecular FormulaC17H22F2N4O6
Molecular Weight416.38 g/mol
Exact Mass416.15
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(F)cc2F)C1)C(N)=O
InChIInChI=1S/C17H22F2N4O6/c1-7(14(20)26)21-15(27)17(29)5-11(13(25)12(24)6-17)23-16(28)22-10-3-2-8(18)4-9(10)19/h2-4,7,11-13,24-25,29H,5-6H2,1H3,(H2,20,26)(H,21,27)(H2,22,23,28)
InChIKeyZUEDMVNQYQGNTG-UHFFFAOYSA-N
XLogP-1.31
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 3729990) is N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is CC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(F)cc2F)C1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is ZUEDMVNQYQGNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O6/c1-7(14(20)26)21-15(27)17(29)5-11(13(25)12(24)6-17)23-16(28)22-10-3-2-8(18)4-9(10)19/h2-4,7,11-13,24-25,29H,5-6H2,1H3,(H2,20,26)(H,21,27)(H2,22,23,28).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 416.38 g/mol, XLogP of -1.31, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 3729990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).