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

C27H33ClFN3O5 — CID 154927965

IUPAC(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(c1cc(F)c(Cl)c(O[C@H]2C[C@@H](C(=O)O)N(C(=O)O)C2)c1)C1CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C27H33ClFN3O5/c1-30(2)27(17-7-5-4-6-8-17)11-9-18(10-12-27)31(3)19-13-21(29)24(28)23(14-19)37-20-15-22(25(33)34)32(16-20)26(35)36/h4-8,13-14,18,20,22H,9-12,15-16H2,1-3H3,(H,33,34)(H,35,36)/t18?,20-,22-,27?/m0/s1
InChIKeyGLCJSBUOQFTFNT-JADCCVCASA-N
MW534.03 g/mol
LogP4.90
Rot. Bonds7

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

(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 154927965) has the molecular formula C27H33ClFN3O5 and a molecular weight of 534.03 g/mol. Its IUPAC name is (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
PubChem CID154927965
Molecular FormulaC27H33ClFN3O5
Molecular Weight534.03 g/mol
Exact Mass533.21
IUPAC Name(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(c1cc(F)c(Cl)c(O[C@H]2C[C@@H](C(=O)O)N(C(=O)O)C2)c1)C1CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C27H33ClFN3O5/c1-30(2)27(17-7-5-4-6-8-17)11-9-18(10-12-27)31(3)19-13-21(29)24(28)23(14-19)37-20-15-22(25(33)34)32(16-20)26(35)36/h4-8,13-14,18,20,22H,9-12,15-16H2,1-3H3,(H,33,34)(H,35,36)/t18?,20-,22-,27?/m0/s1
InChIKeyGLCJSBUOQFTFNT-JADCCVCASA-N
XLogP4.90
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.03
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid (CID 154927965) is (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid is CN(c1cc(F)c(Cl)c(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-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is GLCJSBUOQFTFNT-JADCCVCASA-N. The full InChI is InChI=1S/C27H33ClFN3O5/c1-30(2)27(17-7-5-4-6-8-17)11-9-18(10-12-27)31(3)19-13-21(29)24(28)23(14-19)37-20-15-22(25(33)34)32(16-20)26(35)36/h4-8,13-14,18,20,22H,9-12,15-16H2,1-3H3,(H,33,34)(H,35,36)/t18?,20-,22-,27?/m0/s1.
What are the key properties of (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 534.03 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 154927965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).