4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid

C24H24ClF3N2O6 — CID 70840518

IUPAC4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C24H24ClF3N2O6/c25-19-13-16(5-10-20(19)36-24(26,27)28)22(32)30-12-11-29-21(31)14-1-6-17(7-2-14)35-18-8-3-15(4-9-18)23(33)34/h1-2,5-7,10,13,15,18H,3-4,8-9,11-12H2,(H,29,31)(H,30,32)(H,33,34)
InChIKeyCLUJQXNEXFWDBY-UHFFFAOYSA-N
MW528.91 g/mol
LogP4.42
Rot. Bonds9

About 4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 70840518) has the molecular formula C24H24ClF3N2O6 and a molecular weight of 528.91 g/mol. Its IUPAC name is 4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID70840518
Molecular FormulaC24H24ClF3N2O6
Molecular Weight528.91 g/mol
Exact Mass528.13
IUPAC Name4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C24H24ClF3N2O6/c25-19-13-16(5-10-20(19)36-24(26,27)28)22(32)30-12-11-29-21(31)14-1-6-17(7-2-14)35-18-8-3-15(4-9-18)23(33)34/h1-2,5-7,10,13,15,18H,3-4,8-9,11-12H2,(H,29,31)(H,30,32)(H,33,34)
InChIKeyCLUJQXNEXFWDBY-UHFFFAOYSA-N
XLogP4.42
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.91
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid
CID 159483050
4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 149400375
4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840634
4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840516
4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840586
4-[4-[4-[(4-chloro-3-methylbenzoyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 152853395
4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 161438065
4-chloro-N-[2-[[4-[(1R,3R)-3-fluorocyclopentyl]oxybenzoyl]amino]ethyl]-3-methylbenzamide
CID 70840584
4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 159072096
N-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
CID 142503787
4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 158490997
4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840643

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 70840518) is 4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(NCCNC(=O)c1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(OC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is CLUJQXNEXFWDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O6/c25-19-13-16(5-10-20(19)36-24(26,27)28)22(32)30-12-11-29-21(31)14-1-6-17(7-2-14)35-18-8-3-15(4-9-18)23(33)34/h1-2,5-7,10,13,15,18H,3-4,8-9,11-12H2,(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 528.91 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70840518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).