5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid

C28H28F6N2O5 — CID 88871083

IUPAC5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=Cc1ccc(C(=O)NC2CCC(C(F)(F)F)CC2)c2c(C(=O)O)ccc(C(=O)NC3CCC(C(F)(F)F)CC3)c12
InChIInChI=1S/C28H28F6N2O5/c29-27(30,31)15-2-6-17(7-3-15)35-24(38)19-11-12-21(26(40)41)23-20(10-1-14(13-37)22(19)23)25(39)36-18-8-4-16(5-9-18)28(32,33)34/h1,10-13,15-18H,2-9H2,(H,35,38)(H,36,39)(H,40,41)
InChIKeyWBUYMKZWBUIKMJ-UHFFFAOYSA-N
MW586.53 g/mol
LogP6.05
Rot. Bonds6

About 5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid

5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 88871083) has the molecular formula C28H28F6N2O5 and a molecular weight of 586.53 g/mol. Its IUPAC name is 5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID88871083
Molecular FormulaC28H28F6N2O5
Molecular Weight586.53 g/mol
Exact Mass586.19
IUPAC Name5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=Cc1ccc(C(=O)NC2CCC(C(F)(F)F)CC2)c2c(C(=O)O)ccc(C(=O)NC3CCC(C(F)(F)F)CC3)c12
InChIInChI=1S/C28H28F6N2O5/c29-27(30,31)15-2-6-17(7-3-15)35-24(38)19-11-12-21(26(40)41)23-20(10-1-14(13-37)22(19)23)25(39)36-18-8-4-16(5-9-18)28(32,33)34/h1,10-13,15-18H,2-9H2,(H,35,38)(H,36,39)(H,40,41)
InChIKeyWBUYMKZWBUIKMJ-UHFFFAOYSA-N
XLogP6.05
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.53
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid
CID 141248788
2-amino-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 61213533
2-chloro-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 60727535
2-fluoro-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 80710862
8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid
CID 58526808
4-amino-N-[4-(trifluoromethyl)cyclohexyl]benzamide;hydrochloride
CID 119701795
4-[2-(cyclohexylamino)-2-oxoethyl]-8-(cyclohexylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 123214250
4-[(4-fluorophenyl)carbamoyl]-8-formyl-5-methylnaphthalene-1-carboxylic acid
CID 88887871
3,5-dibromo-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 107980263
methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate
CID 47048188
4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid
CID 58526845
5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978832

Frequently Asked Questions

What is the IUPAC name of 5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid (CID 88871083) is 5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid is O=Cc1ccc(C(=O)NC2CCC(C(F)(F)F)CC2)c2c(C(=O)O)ccc(C(=O)NC3CCC(C(F)(F)F)CC3)c12.
What is the InChIKey of 5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is WBUYMKZWBUIKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N2O5/c29-27(30,31)15-2-6-17(7-3-15)35-24(38)19-11-12-21(26(40)41)23-20(10-1-14(13-37)22(19)23)25(39)36-18-8-4-16(5-9-18)28(32,33)34/h1,10-13,15-18H,2-9H2,(H,35,38)(H,36,39)(H,40,41).
What are the key properties of 5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid?
5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 586.53 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 88871083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).