3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid

C32H37F3N4O2 — CID 135142294

IUPAC3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(N(C)C[C@@H](C)Cc4ccc(C(F)(F)F)cc4C)c3)ccc21
InChIInChI=1S/C32H37F3N4O2/c1-7-39-28-13-12-26(22(5)31(28)36-37-39)27(17-30(40)41)24-9-8-20(3)29(16-24)38(6)18-19(2)14-23-10-11-25(15-21(23)4)32(33,34)35/h8-13,15-16,19,27H,7,14,17-18H2,1-6H3,(H,40,41)/t19-,27?/m0/s1
InChIKeyCZCGNAITAXATRS-JDEXWRGDSA-N
MW566.67 g/mol
LogP7.32
Rot. Bonds10

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid (PubChem CID 135142294) has the molecular formula C32H37F3N4O2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid
PubChem CID135142294
Molecular FormulaC32H37F3N4O2
Molecular Weight566.67 g/mol
Exact Mass566.29
IUPAC Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(N(C)C[C@@H](C)Cc4ccc(C(F)(F)F)cc4C)c3)ccc21
InChIInChI=1S/C32H37F3N4O2/c1-7-39-28-13-12-26(22(5)31(28)36-37-39)27(17-30(40)41)24-9-8-20(3)29(16-24)38(6)18-19(2)14-23-10-11-25(15-21(23)4)32(33,34)35/h8-13,15-16,19,27H,7,14,17-18H2,1-6H3,(H,40,41)/t19-,27?/m0/s1
InChIKeyCZCGNAITAXATRS-JDEXWRGDSA-N
XLogP7.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid (CID 135142294) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(N(C)C[C@@H](C)Cc4ccc(C(F)(F)F)cc4C)c3)ccc21.
What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid?
The InChIKey is CZCGNAITAXATRS-JDEXWRGDSA-N. The full InChI is InChI=1S/C32H37F3N4O2/c1-7-39-28-13-12-26(22(5)31(28)36-37-39)27(17-30(40)41)24-9-8-20(3)29(16-24)38(6)18-19(2)14-23-10-11-25(15-21(23)4)32(33,34)35/h8-13,15-16,19,27H,7,14,17-18H2,1-6H3,(H,40,41)/t19-,27?/m0/s1.
What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid?
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid has a molecular weight of 566.67 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 135142294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).