4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid

C25H23F3N4O4 — CID 155555513

IUPAC4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C2=CCOCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23F3N4O4/c1-15(17-4-6-19(7-5-17)24(34)35)29-23(33)22-21(18-10-12-36-13-11-18)30-31-32(22)14-16-2-8-20(9-3-16)25(26,27)28/h2-10,15H,11-14H2,1H3,(H,29,33)(H,34,35)/t15-/m0/s1
InChIKeyDMJQKMYZTMOPGS-HNNXBMFYSA-N
MW500.48 g/mol
LogP4.34
Rot. Bonds7

About 4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155555513) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155555513
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Name4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C2=CCOCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23F3N4O4/c1-15(17-4-6-19(7-5-17)24(34)35)29-23(33)22-21(18-10-12-36-13-11-18)30-31-32(22)14-16-2-8-20(9-3-16)25(26,27)28/h2-10,15H,11-14H2,1H3,(H,29,33)(H,34,35)/t15-/m0/s1
InChIKeyDMJQKMYZTMOPGS-HNNXBMFYSA-N
XLogP4.34
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155555513) is 4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C2=CCOCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is DMJQKMYZTMOPGS-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-15(17-4-6-19(7-5-17)24(34)35)29-23(33)22-21(18-10-12-36-13-11-18)30-31-32(22)14-16-2-8-20(9-3-16)25(26,27)28/h2-10,15H,11-14H2,1H3,(H,29,33)(H,34,35)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 500.48 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155555513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).