(2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid

C26H33F2N3O3 — CID 154928041

IUPAC(2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid
SMILESCN(c1cc(F)cc(O[C@@H]2CN[C@H](C(=O)O)C2)c1)C1CCC(c2cccc(F)c2)(N(C)C)CC1
InChIInChI=1S/C26H33F2N3O3/c1-30(2)26(17-5-4-6-18(27)11-17)9-7-20(8-10-26)31(3)21-12-19(28)13-22(14-21)34-23-15-24(25(32)33)29-16-23/h4-6,11-14,20,23-24,29H,7-10,15-16H2,1-3H3,(H,32,33)/t20?,23-,24-,26?/m0/s1
InChIKeyDPWMBNMJTNBURK-IYEVIAMISA-N
MW473.56 g/mol
LogP3.99
Rot. Bonds7

About (2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 154928041) has the molecular formula C26H33F2N3O3 and a molecular weight of 473.56 g/mol. Its IUPAC name is (2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid
PubChem CID154928041
Molecular FormulaC26H33F2N3O3
Molecular Weight473.56 g/mol
Exact Mass473.25
IUPAC Name(2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid
SMILESCN(c1cc(F)cc(O[C@@H]2CN[C@H](C(=O)O)C2)c1)C1CCC(c2cccc(F)c2)(N(C)C)CC1
InChIInChI=1S/C26H33F2N3O3/c1-30(2)26(17-5-4-6-18(27)11-17)9-7-20(8-10-26)31(3)21-12-19(28)13-22(14-21)34-23-15-24(25(32)33)29-16-23/h4-6,11-14,20,23-24,29H,7-10,15-16H2,1-3H3,(H,32,33)/t20?,23-,24-,26?/m0/s1
InChIKeyDPWMBNMJTNBURK-IYEVIAMISA-N
XLogP3.99
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.99
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-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid (CID 154928041) is (2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid is CN(c1cc(F)cc(O[C@@H]2CN[C@H](C(=O)O)C2)c1)C1CCC(c2cccc(F)c2)(N(C)C)CC1.
What is the InChIKey of (2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is DPWMBNMJTNBURK-IYEVIAMISA-N. The full InChI is InChI=1S/C26H33F2N3O3/c1-30(2)26(17-5-4-6-18(27)11-17)9-7-20(8-10-26)31(3)21-12-19(28)13-22(14-21)34-23-15-24(25(32)33)29-16-23/h4-6,11-14,20,23-24,29H,7-10,15-16H2,1-3H3,(H,32,33)/t20?,23-,24-,26?/m0/s1.
What are the key properties of (2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[3-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 473.56 g/mol, XLogP of 3.99, 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-(3-fluorophenyl)cyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154928041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).