2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid

C29H29F3N2O4 — CID 164725170

IUPAC2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(C(=O)O)c(C(=O)Nc2cc(C)c(C(c3cc(C)c(C)cc3C)C(F)(F)F)cc2C)c1
InChIInChI=1S/C29H29F3N2O4/c1-14-9-16(3)21(10-15(14)2)25(29(30,31)32)22-11-18(5)24(12-17(22)4)34-27(36)23-13-19(26(35)33-6)7-8-20(23)28(37)38/h7-13,25H,1-6H3,(H,33,35)(H,34,36)(H,37,38)
InChIKeyKIEWZUBMPWFXKJ-UHFFFAOYSA-N
MW526.56 g/mol
LogP6.23
Rot. Bonds6

About 2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid

2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid (PubChem CID 164725170) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid
PubChem CID164725170
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Name2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(C(=O)O)c(C(=O)Nc2cc(C)c(C(c3cc(C)c(C)cc3C)C(F)(F)F)cc2C)c1
InChIInChI=1S/C29H29F3N2O4/c1-14-9-16(3)21(10-15(14)2)25(29(30,31)32)22-11-18(5)24(12-17(22)4)34-27(36)23-13-19(26(35)33-6)7-8-20(23)28(37)38/h7-13,25H,1-6H3,(H,33,35)(H,34,36)(H,37,38)
InChIKeyKIEWZUBMPWFXKJ-UHFFFAOYSA-N
XLogP6.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

octakis(carbon dioxide);2-[[4-[1-(2,4-dimethylphenyl)-2,2,2-trifluoroethyl]-3-methylphenyl]carbamoyl]-4-[3-(methylcarbamoyl)phenyl]sulfonylbenzoic acid;2-[[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]carbamoyl]-4-[3-(methylcarbamoyl)phenyl]sulfonylbenzoic acid;2-[[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-[3-(methylcarbamoyl)benzoyl]benzoic acid;2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-[3-(methylcarbamoyl)benzoyl]benzoic acid;2-[[3,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-[3-(methylcarbamoyl)benzoyl]benzoic acid;2-[[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-[3-(methylcarbamoyl)phenyl]sulfonylbenzoic acid;2-[[3,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-[3-(methylcarbamoyl)phenyl]sulfonylbenzoic acid;4-[3-(methylcarbamoyl)phenyl]sulfonyl-2-[[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]carbamoyl]benzoic acid
CID 165102708
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CID 169074134
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CID 107674680
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CID 107674656
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CID 90076016
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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid?
The IUPAC name of 2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid (CID 164725170) is 2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid is CNC(=O)c1ccc(C(=O)O)c(C(=O)Nc2cc(C)c(C(c3cc(C)c(C)cc3C)C(F)(F)F)cc2C)c1.
What is the InChIKey of 2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid?
The InChIKey is KIEWZUBMPWFXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-14-9-16(3)21(10-15(14)2)25(29(30,31)32)22-11-18(5)24(12-17(22)4)34-27(36)23-13-19(26(35)33-6)7-8-20(23)28(37)38/h7-13,25H,1-6H3,(H,33,35)(H,34,36)(H,37,38).
What are the key properties of 2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid?
2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid has a molecular weight of 526.56 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 164725170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).