(4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C27H34FNO4S — CID 118649150

IUPAC(4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O
InChIInChI=1S/C27H34FNO4S/c1-26(2)23(25(31)32)29(14-34-26)24(30)20-8-19(18-3-4-18)22(9-21(20)28)33-13-27-10-15-5-16(11-27)7-17(6-15)12-27/h8-9,15-18,23H,3-7,10-14H2,1-2H3,(H,31,32)/t15?,16?,17?,23-,27?/m1/s1
InChIKeyHBIYNTHCEWIJQP-PHDLEGTPSA-N
MW487.64 g/mol
LogP5.68
Rot. Bonds6

About (4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 118649150) has the molecular formula C27H34FNO4S and a molecular weight of 487.64 g/mol. Its IUPAC name is (4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID118649150
Molecular FormulaC27H34FNO4S
Molecular Weight487.64 g/mol
Exact Mass487.22
IUPAC Name(4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O
InChIInChI=1S/C27H34FNO4S/c1-26(2)23(25(31)32)29(14-34-26)24(30)20-8-19(18-3-4-18)22(9-21(20)28)33-13-27-10-15-5-16(11-27)7-17(6-15)12-27/h8-9,15-18,23H,3-7,10-14H2,1-2H3,(H,31,32)/t15?,16?,17?,23-,27?/m1/s1
InChIKeyHBIYNTHCEWIJQP-PHDLEGTPSA-N
XLogP5.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 118649150) is (4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)SCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O.
What is the InChIKey of (4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HBIYNTHCEWIJQP-PHDLEGTPSA-N. The full InChI is InChI=1S/C27H34FNO4S/c1-26(2)23(25(31)32)29(14-34-26)24(30)20-8-19(18-3-4-18)22(9-21(20)28)33-13-27-10-15-5-16(11-27)7-17(6-15)12-27/h8-9,15-18,23H,3-7,10-14H2,1-2H3,(H,31,32)/t15?,16?,17?,23-,27?/m1/s1.
What are the key properties of (4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 487.64 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 118649150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).