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

C16H20F2N4O6 — CID 3578579

IUPACN-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESNC(=O)CNC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(F)cc2F)C1
InChIInChI=1S/C16H20F2N4O6/c17-7-1-2-9(8(18)3-7)21-15(27)22-10-4-16(28,5-11(23)13(10)25)14(26)20-6-12(19)24/h1-3,10-11,13,23,25,28H,4-6H2,(H2,19,24)(H,20,26)(H2,21,22,27)
InChIKeyACNVPPJAAKGQSM-UHFFFAOYSA-N
MW402.35 g/mol
LogP-1.70
Rot. Bonds5

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

N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 3578579) has the molecular formula C16H20F2N4O6 and a molecular weight of 402.35 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID3578579
Molecular FormulaC16H20F2N4O6
Molecular Weight402.35 g/mol
Exact Mass402.14
IUPAC NameN-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESNC(=O)CNC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(F)cc2F)C1
InChIInChI=1S/C16H20F2N4O6/c17-7-1-2-9(8(18)3-7)21-15(27)22-10-4-16(28,5-11(23)13(10)25)14(26)20-6-12(19)24/h1-3,10-11,13,23,25,28H,4-6H2,(H2,19,24)(H,20,26)(H2,21,22,27)
InChIKeyACNVPPJAAKGQSM-UHFFFAOYSA-N
XLogP-1.70
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 5-1.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 3578579) is N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is NC(=O)CNC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(F)cc2F)C1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is ACNVPPJAAKGQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O6/c17-7-1-2-9(8(18)3-7)21-15(27)22-10-4-16(28,5-11(23)13(10)25)14(26)20-6-12(19)24/h1-3,10-11,13,23,25,28H,4-6H2,(H2,19,24)(H,20,26)(H2,21,22,27).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 402.35 g/mol, XLogP of -1.70, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 3578579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).