(2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid

C27H32F2N2O5 — CID 154928721

IUPAC(2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(Cc2cc(O[C@H]3C[C@@H](C(=O)O)N(C(=O)O)C3)c(F)cc2F)CC1
InChIInChI=1S/C27H32F2N2O5/c1-30(2)27(19-6-4-3-5-7-19)10-8-17(9-11-27)12-18-13-24(22(29)15-21(18)28)36-20-14-23(25(32)33)31(16-20)26(34)35/h3-7,13,15,17,20,23H,8-12,14,16H2,1-2H3,(H,32,33)(H,34,35)/t17?,20-,23-,27?/m0/s1
InChIKeyORANDZGYWIDTEW-CNUBNXRVSA-N
MW502.56 g/mol
LogP4.74
Rot. Bonds7

About (2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid

(2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 154928721) has the molecular formula C27H32F2N2O5 and a molecular weight of 502.56 g/mol. Its IUPAC name is (2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
PubChem CID154928721
Molecular FormulaC27H32F2N2O5
Molecular Weight502.56 g/mol
Exact Mass502.23
IUPAC Name(2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(Cc2cc(O[C@H]3C[C@@H](C(=O)O)N(C(=O)O)C3)c(F)cc2F)CC1
InChIInChI=1S/C27H32F2N2O5/c1-30(2)27(19-6-4-3-5-7-19)10-8-17(9-11-27)12-18-13-24(22(29)15-21(18)28)36-20-14-23(25(32)33)31(16-20)26(34)35/h3-7,13,15,17,20,23H,8-12,14,16H2,1-2H3,(H,32,33)(H,34,35)/t17?,20-,23-,27?/m0/s1
InChIKeyORANDZGYWIDTEW-CNUBNXRVSA-N
XLogP4.74
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid (CID 154928721) is (2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid is CN(C)C1(c2ccccc2)CCC(Cc2cc(O[C@H]3C[C@@H](C(=O)O)N(C(=O)O)C3)c(F)cc2F)CC1.
What is the InChIKey of (2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is ORANDZGYWIDTEW-CNUBNXRVSA-N. The full InChI is InChI=1S/C27H32F2N2O5/c1-30(2)27(19-6-4-3-5-7-19)10-8-17(9-11-27)12-18-13-24(22(29)15-21(18)28)36-20-14-23(25(32)33)31(16-20)26(34)35/h3-7,13,15,17,20,23H,8-12,14,16H2,1-2H3,(H,32,33)(H,34,35)/t17?,20-,23-,27?/m0/s1.
What are the key properties of (2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
(2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 502.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 154928721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).