3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid

C27H30F3NO4S — CID 143276171

IUPAC3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC1=CC(OC(c2ccc(C(=O)NCCC(=O)O)s2)C(C)C)=CC(C)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H30F3NO4S/c1-15(2)25(21-9-10-22(36-21)26(34)31-12-11-23(32)33)35-20-13-16(3)24(17(4)14-20)18-5-7-19(8-6-18)27(28,29)30/h5-10,13-16,24-25H,11-12H2,1-4H3,(H,31,34)(H,32,33)/t16?,24-,25?/m0/s1
InChIKeyQRLLVAUXKRDIKP-LGHKQPAUSA-N
MW521.60 g/mol
LogP6.95
Rot. Bonds9

About 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 143276171) has the molecular formula C27H30F3NO4S and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID143276171
Molecular FormulaC27H30F3NO4S
Molecular Weight521.60 g/mol
Exact Mass521.18
IUPAC Name3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC1=CC(OC(c2ccc(C(=O)NCCC(=O)O)s2)C(C)C)=CC(C)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H30F3NO4S/c1-15(2)25(21-9-10-22(36-21)26(34)31-12-11-23(32)33)35-20-13-16(3)24(17(4)14-20)18-5-7-19(8-6-18)27(28,29)30/h5-10,13-16,24-25H,11-12H2,1-4H3,(H,31,34)(H,32,33)/t16?,24-,25?/m0/s1
InChIKeyQRLLVAUXKRDIKP-LGHKQPAUSA-N
XLogP6.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (CID 143276171) is 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is CC1=CC(OC(c2ccc(C(=O)NCCC(=O)O)s2)C(C)C)=CC(C)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is QRLLVAUXKRDIKP-LGHKQPAUSA-N. The full InChI is InChI=1S/C27H30F3NO4S/c1-15(2)25(21-9-10-22(36-21)26(34)31-12-11-23(32)33)35-20-13-16(3)24(17(4)14-20)18-5-7-19(8-6-18)27(28,29)30/h5-10,13-16,24-25H,11-12H2,1-4H3,(H,31,34)(H,32,33)/t16?,24-,25?/m0/s1.
What are the key properties of 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 521.60 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143276171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).