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

C21H29F3N4O7 — CID 78450012

IUPACN-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCC(C)CC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O
InChIInChI=1S/C21H29F3N4O7/c1-10(2)7-13(17(25)31)27-18(32)20(34)8-14(16(30)15(29)9-20)28-19(33)26-11-3-5-12(6-4-11)35-21(22,23)24/h3-6,10,13-16,29-30,34H,7-9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33)
InChIKeyBIKFKYMMPZYPRL-UHFFFAOYSA-N
MW506.48 g/mol
LogP0.34
Rot. Bonds8

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

N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 78450012) has the molecular formula C21H29F3N4O7 and a molecular weight of 506.48 g/mol. Its IUPAC name is N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID78450012
Molecular FormulaC21H29F3N4O7
Molecular Weight506.48 g/mol
Exact Mass506.20
IUPAC NameN-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCC(C)CC(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O
InChIInChI=1S/C21H29F3N4O7/c1-10(2)7-13(17(25)31)27-18(32)20(34)8-14(16(30)15(29)9-20)28-19(33)26-11-3-5-12(6-4-11)35-21(22,23)24/h3-6,10,13-16,29-30,34H,7-9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33)
InChIKeyBIKFKYMMPZYPRL-UHFFFAOYSA-N
XLogP0.34
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 50.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 78450012) is N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is CC(C)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-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is BIKFKYMMPZYPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O7/c1-10(2)7-13(17(25)31)27-18(32)20(34)8-14(16(30)15(29)9-20)28-19(33)26-11-3-5-12(6-4-11)35-21(22,23)24/h3-6,10,13-16,29-30,34H,7-9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33).
What are the key properties of N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 0.34, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 78450012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).