4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide

C23H18Cl2F3N3O5S — CID 138583955

IUPAC4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2F3N3O5S/c1-37(34,35)31-21(32)14-8-6-13(7-9-14)12-29-22(33)30-15-10-17(24)20(18(25)11-15)16-4-2-3-5-19(16)36-23(26,27)28/h2-11H,12H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyLBXOMTPGJXMWKL-UHFFFAOYSA-N
MW576.38 g/mol
LogP5.57
Rot. Bonds7

About 4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide

4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide (PubChem CID 138583955) has the molecular formula C23H18Cl2F3N3O5S and a molecular weight of 576.38 g/mol. Its IUPAC name is 4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide
PubChem CID138583955
Molecular FormulaC23H18Cl2F3N3O5S
Molecular Weight576.38 g/mol
Exact Mass575.03
IUPAC Name4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2F3N3O5S/c1-37(34,35)31-21(32)14-8-6-13(7-9-14)12-29-22(33)30-15-10-17(24)20(18(25)11-15)16-4-2-3-5-19(16)36-23(26,27)28/h2-11H,12H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyLBXOMTPGJXMWKL-UHFFFAOYSA-N
XLogP5.57
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.38
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea
CID 138583938
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea
CID 138583956
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid
CID 138600520
3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate
CID 138583969
2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid
CID 138583958
1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea
CID 139409328
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea
CID 138584039
N-[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 71284000
3-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583918
2-[4-[[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-methylcarbamoyl]amino]methyl]phenyl]acetic acid
CID 138584022
4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583980
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid
CID 138584019

Frequently Asked Questions

What is the IUPAC name of 4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide (CID 138583955) is 4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide?
The InChIKey is LBXOMTPGJXMWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N3O5S/c1-37(34,35)31-21(32)14-8-6-13(7-9-14)12-29-22(33)30-15-10-17(24)20(18(25)11-15)16-4-2-3-5-19(16)36-23(26,27)28/h2-11H,12H2,1H3,(H,31,32)(H2,29,30,33).
What are the key properties of 4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide?
4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide has a molecular weight of 576.38 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 138583955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).