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

C29H31F2N3O4 — CID 44571481

IUPAC2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(F)(F)CC2)c(C)c1
InChIInChI=1S/C29H31F2N3O4/c1-16-12-17(2)24(18(3)13-16)34-28(38)32-23-15-21-7-5-4-6-20(21)14-22(23)26(35)33-25(27(36)37)19-8-10-29(30,31)11-9-19/h4-7,12-15,19,25H,8-11H2,1-3H3,(H,33,35)(H,36,37)(H2,32,34,38)
InChIKeyKMJGFTATOAQJQV-UHFFFAOYSA-N
MW523.58 g/mol
LogP6.42
Rot. Bonds6

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

2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (PubChem CID 44571481) has the molecular formula C29H31F2N3O4 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
PubChem CID44571481
Molecular FormulaC29H31F2N3O4
Molecular Weight523.58 g/mol
Exact Mass523.23
IUPAC Name2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(F)(F)CC2)c(C)c1
InChIInChI=1S/C29H31F2N3O4/c1-16-12-17(2)24(18(3)13-16)34-28(38)32-23-15-21-7-5-4-6-20(21)14-22(23)26(35)33-25(27(36)37)19-8-10-29(30,31)11-9-19/h4-7,12-15,19,25H,8-11H2,1-3H3,(H,33,35)(H,36,37)(H2,32,34,38)
InChIKeyKMJGFTATOAQJQV-UHFFFAOYSA-N
XLogP6.42
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (CID 44571481) is 2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(F)(F)CC2)c(C)c1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The InChIKey is KMJGFTATOAQJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O4/c1-16-12-17(2)24(18(3)13-16)34-28(38)32-23-15-21-7-5-4-6-20(21)14-22(23)26(35)33-25(27(36)37)19-8-10-29(30,31)11-9-19/h4-7,12-15,19,25H,8-11H2,1-3H3,(H,33,35)(H,36,37)(H2,32,34,38).
What are the key properties of 2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid has a molecular weight of 523.58 g/mol, XLogP of 6.42, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 44571481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).