N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide

C27H24ClF4N3O5 — CID 11713996

IUPACN-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide
SMILESCc1cc(OCCCNC(N)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24ClF4N3O5/c1-15-9-20(39-8-2-7-34-26(33)38)4-5-22(15)35-24(36)14-40-23-6-3-18(28)13-21(23)25(37)16-10-17(27(30,31)32)12-19(29)11-16/h3-6,9-13H,2,7-8,14H2,1H3,(H,35,36)(H3,33,34,38)
InChIKeyIPURPIAIQWFSPQ-UHFFFAOYSA-N
MW581.95 g/mol
LogP5.49
Rot. Bonds11

About N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide

N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide (PubChem CID 11713996) has the molecular formula C27H24ClF4N3O5 and a molecular weight of 581.95 g/mol. Its IUPAC name is N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide
PubChem CID11713996
Molecular FormulaC27H24ClF4N3O5
Molecular Weight581.95 g/mol
Exact Mass581.13
IUPAC NameN-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide
SMILESCc1cc(OCCCNC(N)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24ClF4N3O5/c1-15-9-20(39-8-2-7-34-26(33)38)4-5-22(15)35-24(36)14-40-23-6-3-18(28)13-21(23)25(37)16-10-17(27(30,31)32)12-19(29)11-16/h3-6,9-13H,2,7-8,14H2,1H3,(H,35,36)(H3,33,34,38)
InChIKeyIPURPIAIQWFSPQ-UHFFFAOYSA-N
XLogP5.49
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.95
LogP ≤ 55.49
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

2-(4-chloro-2-(phenylcarbonyl)phenoxy)-N-phenylacetamide
CID 465669
4-[[2-[4-Chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid
CID 11706381
2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 486523
Acetamide, 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]-
CID 11534399
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide
CID 11562925
4-Morpholinepropanamide, N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-
CID 11577778
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-(o-tolyl)acetamide
CID 11589736
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methyl-phenyl]acetamide
CID 11599169
2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-(dimethylsulfamoyl)-2-methyl-phenyl]acetamide
CID 11613923
2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]acetamide
CID 11649769
2-[2-(3-tert-butyl-5-fluorobenzoyl)-4-chlorophenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide
CID 44406758
2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 44527731

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide?
The IUPAC name of N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide (CID 11713996) is N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide.
What is the SMILES notation for N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide?
The canonical SMILES for N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide is Cc1cc(OCCCNC(N)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide?
The InChIKey is IPURPIAIQWFSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N3O5/c1-15-9-20(39-8-2-7-34-26(33)38)4-5-22(15)35-24(36)14-40-23-6-3-18(28)13-21(23)25(37)16-10-17(27(30,31)32)12-19(29)11-16/h3-6,9-13H,2,7-8,14H2,1H3,(H,35,36)(H3,33,34,38).
What are the key properties of N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide?
N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide has a molecular weight of 581.95 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide is sourced from PubChem (CID 11713996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).