(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid

C27H34FN3O5 — CID 154928040

IUPAC(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(c1cc(F)cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)O)C2)c1)C1CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C27H34FN3O5/c1-29(2)27(18-7-5-4-6-8-18)11-9-20(10-12-27)30(3)21-13-19(28)14-22(15-21)36-23-16-24(25(32)33)31(17-23)26(34)35/h4-8,13-15,20,23-24H,9-12,16-17H2,1-3H3,(H,32,33)(H,34,35)/t20?,23-,24-,27?/m0/s1
InChIKeyJAGRSDAVNGBPRK-OBEJDGEISA-N
MW499.58 g/mol
LogP4.25
Rot. Bonds7

About (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid

(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 154928040) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
PubChem CID154928040
Molecular FormulaC27H34FN3O5
Molecular Weight499.58 g/mol
Exact Mass499.25
IUPAC Name(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(c1cc(F)cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)O)C2)c1)C1CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C27H34FN3O5/c1-29(2)27(18-7-5-4-6-8-18)11-9-20(10-12-27)30(3)21-13-19(28)14-22(15-21)36-23-16-24(25(32)33)31(17-23)26(34)35/h4-8,13-15,20,23-24H,9-12,16-17H2,1-3H3,(H,32,33)(H,34,35)/t20?,23-,24-,27?/m0/s1
InChIKeyJAGRSDAVNGBPRK-OBEJDGEISA-N
XLogP4.25
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid (CID 154928040) is (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid is CN(c1cc(F)cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)O)C2)c1)C1CCC(c2ccccc2)(N(C)C)CC1.
What is the InChIKey of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is JAGRSDAVNGBPRK-OBEJDGEISA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-29(2)27(18-7-5-4-6-8-18)11-9-20(10-12-27)30(3)21-13-19(28)14-22(15-21)36-23-16-24(25(32)33)31(17-23)26(34)35/h4-8,13-15,20,23-24H,9-12,16-17H2,1-3H3,(H,32,33)(H,34,35)/t20?,23-,24-,27?/m0/s1.
What are the key properties of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 499.58 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 154928040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).