2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid

C18H12ClF6NO3S — CID 170855688

IUPAC2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid
SMILESO=C(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C18H12ClF6NO3S/c19-12-1-2-14(13(6-12)16(28)29)26-15(27)8-30-7-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h1-6H,7-8H2,(H,26,27)(H,28,29)
InChIKeyKDPCUGVFKIBQOY-UHFFFAOYSA-N
MW471.81 g/mol
LogP5.95
Rot. Bonds6

About 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid

2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid (PubChem CID 170855688) has the molecular formula C18H12ClF6NO3S and a molecular weight of 471.81 g/mol. Its IUPAC name is 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid
PubChem CID170855688
Molecular FormulaC18H12ClF6NO3S
Molecular Weight471.81 g/mol
Exact Mass471.01
IUPAC Name2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid
SMILESO=C(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C18H12ClF6NO3S/c19-12-1-2-14(13(6-12)16(28)29)26-15(27)8-30-7-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h1-6H,7-8H2,(H,26,27)(H,28,29)
InChIKeyKDPCUGVFKIBQOY-UHFFFAOYSA-N
XLogP5.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.81
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid with MolForge

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Related Compounds

5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 141007949
5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 5058724
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588
N-(5-chloro-2-fluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 110007033
N-(2-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 8580172
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 100501688
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid
CID 11293246
3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21260376
N-(5-chloro-2-hydroxyphenyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 56581526
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
CID 43357960

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid (CID 170855688) is 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid is O=C(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid?
The InChIKey is KDPCUGVFKIBQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF6NO3S/c19-12-1-2-14(13(6-12)16(28)29)26-15(27)8-30-7-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h1-6H,7-8H2,(H,26,27)(H,28,29).
What are the key properties of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid?
2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid has a molecular weight of 471.81 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid is sourced from PubChem (CID 170855688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).