[(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate

C30H36F3N3O4 — CID 142715745

IUPAC[(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate
SMILESCCCC(Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O[C@@H](C)CC)cc1
InChIInChI=1S/C30H36F3N3O4/c1-6-8-26(22-9-11-23(12-10-22)29(38)34-14-13-27(37)39-21(5)7-2)40-25-15-19(3)28(20(4)16-25)36-18-24(17-35-36)30(31,32)33/h9-12,15-18,21,26H,6-8,13-14H2,1-5H3,(H,34,38)/t21-,26?/m0/s1
InChIKeyRSHIHMBVHWWKRD-GVNKFJBHSA-N
MW559.63 g/mol
LogP6.89
Rot. Bonds12

About [(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate

[(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate (PubChem CID 142715745) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate
PubChem CID142715745
Molecular FormulaC30H36F3N3O4
Molecular Weight559.63 g/mol
Exact Mass559.27
IUPAC Name[(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate
SMILESCCCC(Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O[C@@H](C)CC)cc1
InChIInChI=1S/C30H36F3N3O4/c1-6-8-26(22-9-11-23(12-10-22)29(38)34-14-13-27(37)39-21(5)7-2)40-25-15-19(3)28(20(4)16-25)36-18-24(17-35-36)30(31,32)33/h9-12,15-18,21,26H,6-8,13-14H2,1-5H3,(H,34,38)/t21-,26?/m0/s1
InChIKeyRSHIHMBVHWWKRD-GVNKFJBHSA-N
XLogP6.89
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid
CID 134265009
[[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate
CID 154036284
1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylic acid
CID 175086899
3-[[4-[1-[1-(2-methylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid
CID 57396925
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid
CID 159577993
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 59518152
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
CID 67153609

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate?
The IUPAC name of [(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate (CID 142715745) is [(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate.
What is the SMILES notation for [(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate?
The canonical SMILES for [(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate is CCCC(Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O[C@@H](C)CC)cc1.
What is the InChIKey of [(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate?
The InChIKey is RSHIHMBVHWWKRD-GVNKFJBHSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c1-6-8-26(22-9-11-23(12-10-22)29(38)34-14-13-27(37)39-21(5)7-2)40-25-15-19(3)28(20(4)16-25)36-18-24(17-35-36)30(31,32)33/h9-12,15-18,21,26H,6-8,13-14H2,1-5H3,(H,34,38)/t21-,26?/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate?
[(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate has a molecular weight of 559.63 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoate is sourced from PubChem (CID 142715745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).