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

C26H32FN3O5 — CID 154928054

IUPAC(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(Nc2cc(F)cc(O[C@H]3C[C@@H](C(=O)O)N(C(=O)O)C3)c2)CC1
InChIInChI=1S/C26H32FN3O5/c1-29(2)26(17-6-4-3-5-7-17)10-8-19(9-11-26)28-20-12-18(27)13-21(14-20)35-22-15-23(24(31)32)30(16-22)25(33)34/h3-7,12-14,19,22-23,28H,8-11,15-16H2,1-2H3,(H,31,32)(H,33,34)/t19?,22-,23-,26?/m0/s1
InChIKeyBKCTWXOICXHQCZ-KXTBWZMLSA-N
MW485.56 g/mol
LogP4.22
Rot. Bonds7

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

(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 154928054) has the molecular formula C26H32FN3O5 and a molecular weight of 485.56 g/mol. Its IUPAC name is (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
PubChem CID154928054
Molecular FormulaC26H32FN3O5
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC Name(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(Nc2cc(F)cc(O[C@H]3C[C@@H](C(=O)O)N(C(=O)O)C3)c2)CC1
InChIInChI=1S/C26H32FN3O5/c1-29(2)26(17-6-4-3-5-7-17)10-8-19(9-11-26)28-20-12-18(27)13-21(14-20)35-22-15-23(24(31)32)30(16-22)25(33)34/h3-7,12-14,19,22-23,28H,8-11,15-16H2,1-2H3,(H,31,32)(H,33,34)/t19?,22-,23-,26?/m0/s1
InChIKeyBKCTWXOICXHQCZ-KXTBWZMLSA-N
XLogP4.22
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.22
H-Bond Donors ≤ 53
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]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid (CID 154928054) is (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid is CN(C)C1(c2ccccc2)CCC(Nc2cc(F)cc(O[C@H]3C[C@@H](C(=O)O)N(C(=O)O)C3)c2)CC1.
What is the InChIKey of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is BKCTWXOICXHQCZ-KXTBWZMLSA-N. The full InChI is InChI=1S/C26H32FN3O5/c1-29(2)26(17-6-4-3-5-7-17)10-8-19(9-11-26)28-20-12-18(27)13-21(14-20)35-22-15-23(24(31)32)30(16-22)25(33)34/h3-7,12-14,19,22-23,28H,8-11,15-16H2,1-2H3,(H,31,32)(H,33,34)/t19?,22-,23-,26?/m0/s1.
What are the key properties of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 485.56 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 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]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 154928054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).