(4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid

C27H28F3N3O3S — CID 71132071

IUPAC(4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid
SMILESCC1(C(=O)O)C=C[C@](N)(c2nnc(-c3ccc(OCCCCCc4ccccc4)c(C(F)(F)F)c3)s2)C1
InChIInChI=1S/C27H28F3N3O3S/c1-25(24(34)35)13-14-26(31,17-25)23-33-32-22(37-23)19-11-12-21(20(16-19)27(28,29)30)36-15-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17,31H2,1H3,(H,34,35)/t25?,26-/m1/s1
InChIKeyWEIRXWDNMMLZHP-FXDYGKIASA-N
MW531.60 g/mol
LogP6.22
Rot. Bonds10

About (4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid

(4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid (PubChem CID 71132071) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is (4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid
PubChem CID71132071
Molecular FormulaC27H28F3N3O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC Name(4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid
SMILESCC1(C(=O)O)C=C[C@](N)(c2nnc(-c3ccc(OCCCCCc4ccccc4)c(C(F)(F)F)c3)s2)C1
InChIInChI=1S/C27H28F3N3O3S/c1-25(24(34)35)13-14-26(31,17-25)23-33-32-22(37-23)19-11-12-21(20(16-19)27(28,29)30)36-15-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17,31H2,1H3,(H,34,35)/t25?,26-/m1/s1
InChIKeyWEIRXWDNMMLZHP-FXDYGKIASA-N
XLogP6.22
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid (CID 71132071) is (4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid is CC1(C(=O)O)C=C[C@](N)(c2nnc(-c3ccc(OCCCCCc4ccccc4)c(C(F)(F)F)c3)s2)C1.
What is the InChIKey of (4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is WEIRXWDNMMLZHP-FXDYGKIASA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-25(24(34)35)13-14-26(31,17-25)23-33-32-22(37-23)19-11-12-21(20(16-19)27(28,29)30)36-15-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17,31H2,1H3,(H,34,35)/t25?,26-/m1/s1.
What are the key properties of (4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid?
(4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 531.60 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-methyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 71132071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).