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

C26H33ClFN3O3 — CID 154928034

IUPAC(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid
SMILESCN(c1cc(F)c(Cl)c(O[C@@H]2CN[C@H](C(=O)O)C2)c1)C1CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C26H33ClFN3O3/c1-30(2)26(17-7-5-4-6-8-17)11-9-18(10-12-26)31(3)19-13-21(28)24(27)23(14-19)34-20-15-22(25(32)33)29-16-20/h4-8,13-14,18,20,22,29H,9-12,15-16H2,1-3H3,(H,32,33)/t18?,20-,22-,26?/m0/s1
InChIKeyCBWCLCIVECBQPE-NLSDMYAWSA-N
MW490.02 g/mol
LogP4.51
Rot. Bonds7

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

(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 154928034) has the molecular formula C26H33ClFN3O3 and a molecular weight of 490.02 g/mol. Its IUPAC name is (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid
PubChem CID154928034
Molecular FormulaC26H33ClFN3O3
Molecular Weight490.02 g/mol
Exact Mass489.22
IUPAC Name(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid
SMILESCN(c1cc(F)c(Cl)c(O[C@@H]2CN[C@H](C(=O)O)C2)c1)C1CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C26H33ClFN3O3/c1-30(2)26(17-7-5-4-6-8-17)11-9-18(10-12-26)31(3)19-13-21(28)24(27)23(14-19)34-20-15-22(25(32)33)29-16-20/h4-8,13-14,18,20,22,29H,9-12,15-16H2,1-3H3,(H,32,33)/t18?,20-,22-,26?/m0/s1
InChIKeyCBWCLCIVECBQPE-NLSDMYAWSA-N
XLogP4.51
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.02
LogP ≤ 54.51
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-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid (CID 154928034) is (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid is CN(c1cc(F)c(Cl)c(O[C@@H]2CN[C@H](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-2-carboxylic acid?
The InChIKey is CBWCLCIVECBQPE-NLSDMYAWSA-N. The full InChI is InChI=1S/C26H33ClFN3O3/c1-30(2)26(17-7-5-4-6-8-17)11-9-18(10-12-26)31(3)19-13-21(28)24(27)23(14-19)34-20-15-22(25(32)33)29-16-20/h4-8,13-14,18,20,22,29H,9-12,15-16H2,1-3H3,(H,32,33)/t18?,20-,22-,26?/m0/s1.
What are the key properties of (2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 490.02 g/mol, XLogP of 4.51, 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-2-carboxylic acid is sourced from PubChem (CID 154928034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).