6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid

C27H28F3N3O4 — CID 44571856

IUPAC6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(CCCC(F)(F)F)C(=O)O)c(C)c1
InChIInChI=1S/C27H28F3N3O4/c1-15-11-16(2)23(17(3)12-15)33-26(37)32-22-14-19-8-5-4-7-18(19)13-20(22)24(34)31-21(25(35)36)9-6-10-27(28,29)30/h4-5,7-8,11-14,21H,6,9-10H2,1-3H3,(H,31,34)(H,35,36)(H2,32,33,37)
InChIKeyLKYWLZDWXVGLMW-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.32
Rot. Bonds8

About 6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid

6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid (PubChem CID 44571856) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
PubChem CID44571856
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(CCCC(F)(F)F)C(=O)O)c(C)c1
InChIInChI=1S/C27H28F3N3O4/c1-15-11-16(2)23(17(3)12-15)33-26(37)32-22-14-19-8-5-4-7-18(19)13-20(22)24(34)31-21(25(35)36)9-6-10-27(28,29)30/h4-5,7-8,11-14,21H,6,9-10H2,1-3H3,(H,31,34)(H,35,36)(H2,32,33,37)
InChIKeyLKYWLZDWXVGLMW-UHFFFAOYSA-N
XLogP6.32
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid (CID 44571856) is 6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(CCCC(F)(F)F)C(=O)O)c(C)c1.
What is the InChIKey of 6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The InChIKey is LKYWLZDWXVGLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-15-11-16(2)23(17(3)12-15)33-26(37)32-22-14-19-8-5-4-7-18(19)13-20(22)24(34)31-21(25(35)36)9-6-10-27(28,29)30/h4-5,7-8,11-14,21H,6,9-10H2,1-3H3,(H,31,34)(H,35,36)(H2,32,33,37).
What are the key properties of 6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid has a molecular weight of 515.53 g/mol, XLogP of 6.32, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 44571856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).