3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate

C27H26ClF3N2O4 — CID 138583969

IUPAC3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate
SMILESCC(=O)OCCCc1ccc(CNC(=O)Nc2cc(C)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C27H26ClF3N2O4/c1-17-14-21(15-23(28)25(17)22-7-3-4-8-24(22)37-27(29,30)31)33-26(35)32-16-20-11-9-19(10-12-20)6-5-13-36-18(2)34/h3-4,7-12,14-15H,5-6,13,16H2,1-2H3,(H2,32,33,35)
InChIKeySOAPBDMFQNFWDR-UHFFFAOYSA-N
MW534.96 g/mol
LogP7.03
Rot. Bonds9

About 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate

3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate (PubChem CID 138583969) has the molecular formula C27H26ClF3N2O4 and a molecular weight of 534.96 g/mol. Its IUPAC name is 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate.

Molecular Properties

Compound Name3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate
PubChem CID138583969
Molecular FormulaC27H26ClF3N2O4
Molecular Weight534.96 g/mol
Exact Mass534.15
IUPAC Name3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate
SMILESCC(=O)OCCCc1ccc(CNC(=O)Nc2cc(C)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C27H26ClF3N2O4/c1-17-14-21(15-23(28)25(17)22-7-3-4-8-24(22)37-27(29,30)31)33-26(35)32-16-20-11-9-19(10-12-20)6-5-13-36-18(2)34/h3-4,7-12,14-15H,5-6,13,16H2,1-2H3,(H2,32,33,35)
InChIKeySOAPBDMFQNFWDR-UHFFFAOYSA-N
XLogP7.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.96
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate with MolForge

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Related Compounds

1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea
CID 138583938
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid
CID 138600520
4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide
CID 138583955
1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea
CID 139409328
4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583980
2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid
CID 138583958
3-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583918
3-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583970
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea
CID 138583956
2-[2-chloro-4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]phenyl]acetic acid;2-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]-2-fluorophenyl]acetic acid;2-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]-3-fluorophenyl]acetic acid;2-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid;3-[4-[[[3,5-dichloro-4-(2-methoxyphenyl)phenyl]carbamoylamino]methyl]phenyl]propanoic acid;2-[4-[[[4-(2-methoxyphenyl)-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 160840716
2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid
CID 138584022
1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3859950

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate?
The IUPAC name of 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate (CID 138583969) is 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate.
What is the SMILES notation for 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate?
The canonical SMILES for 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate is CC(=O)OCCCc1ccc(CNC(=O)Nc2cc(C)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate?
The InChIKey is SOAPBDMFQNFWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O4/c1-17-14-21(15-23(28)25(17)22-7-3-4-8-24(22)37-27(29,30)31)33-26(35)32-16-20-11-9-19(10-12-20)6-5-13-36-18(2)34/h3-4,7-12,14-15H,5-6,13,16H2,1-2H3,(H2,32,33,35).
What are the key properties of 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate?
3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate has a molecular weight of 534.96 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate is sourced from PubChem (CID 138583969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).