(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C25H21F3N4O3 — CID 69181148

IUPAC(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCn1nnnc1[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccccc3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N4O3/c1-32-24(29-30-31-32)21(14-23(33)34)17-7-10-20(11-8-17)35-15-19-13-18(16-5-3-2-4-6-16)9-12-22(19)25(26,27)28/h2-13,21H,14-15H2,1H3,(H,33,34)/t21-/m0/s1
InChIKeyPMDOYOHKLBIORC-NRFANRHFSA-N
MW482.46 g/mol
LogP5.08
Rot. Bonds8

About (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 69181148) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID69181148
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCn1nnnc1[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccccc3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N4O3/c1-32-24(29-30-31-32)21(14-23(33)34)17-7-10-20(11-8-17)35-15-19-13-18(16-5-3-2-4-6-16)9-12-22(19)25(26,27)28/h2-13,21H,14-15H2,1H3,(H,33,34)/t21-/m0/s1
InChIKeyPMDOYOHKLBIORC-NRFANRHFSA-N
XLogP5.08
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 69181148) is (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is Cn1nnnc1[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccccc3)ccc2C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is PMDOYOHKLBIORC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-32-24(29-30-31-32)21(14-23(33)34)17-7-10-20(11-8-17)35-15-19-13-18(16-5-3-2-4-6-16)9-12-22(19)25(26,27)28/h2-13,21H,14-15H2,1H3,(H,33,34)/t21-/m0/s1.
What are the key properties of (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
(3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 482.46 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[5-phenyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69181148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).