4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid

C27H27F3N2O4S — CID 70557930

IUPAC4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C27H27F3N2O4S/c1-26(12-14-32(26)23(33)15-19-17-37-22-6-3-2-5-21(19)22)25(36)31(13-4-7-24(34)35)16-18-8-10-20(11-9-18)27(28,29)30/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,34,35)
InChIKeyNAEANWXQKKBKNQ-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.35
Rot. Bonds9

About 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid

4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid (PubChem CID 70557930) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
PubChem CID70557930
Molecular FormulaC27H27F3N2O4S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC Name4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C27H27F3N2O4S/c1-26(12-14-32(26)23(33)15-19-17-37-22-6-3-2-5-21(19)22)25(36)31(13-4-7-24(34)35)16-18-8-10-20(11-9-18)27(28,29)30/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,34,35)
InChIKeyNAEANWXQKKBKNQ-UHFFFAOYSA-N
XLogP5.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid?
The IUPAC name of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid (CID 70557930) is 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid is CC1(C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)Cc1csc2ccccc12.
What is the InChIKey of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid?
The InChIKey is NAEANWXQKKBKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c1-26(12-14-32(26)23(33)15-19-17-37-22-6-3-2-5-21(19)22)25(36)31(13-4-7-24(34)35)16-18-8-10-20(11-9-18)27(28,29)30/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,34,35).
What are the key properties of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid?
4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid has a molecular weight of 532.58 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 70557930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).