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

C28H35ClFN3O5 — CID 154928084

IUPAC(2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cc(F)c(Cl)c(N(C)C3CCC(c4ccccc4)(N(C)C)CC3)c2)CN1C(=O)O
InChIInChI=1S/C28H35ClFN3O5/c1-31(2)28(18-8-6-5-7-9-18)12-10-19(11-13-28)32(3)23-15-20(14-22(30)25(23)29)38-21-16-24(26(34)37-4)33(17-21)27(35)36/h5-9,14-15,19,21,24H,10-13,16-17H2,1-4H3,(H,35,36)/t19?,21-,24-,28?/m0/s1
InChIKeyKDMYLNCHHWDHFT-KTRGHPLYSA-N
MW548.06 g/mol
LogP4.99
Rot. Bonds7

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

(2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 154928084) has the molecular formula C28H35ClFN3O5 and a molecular weight of 548.06 g/mol. Its IUPAC name is (2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID154928084
Molecular FormulaC28H35ClFN3O5
Molecular Weight548.06 g/mol
Exact Mass547.22
IUPAC Name(2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cc(F)c(Cl)c(N(C)C3CCC(c4ccccc4)(N(C)C)CC3)c2)CN1C(=O)O
InChIInChI=1S/C28H35ClFN3O5/c1-31(2)28(18-8-6-5-7-9-18)12-10-19(11-13-28)32(3)23-15-20(14-22(30)25(23)29)38-21-16-24(26(34)37-4)33(17-21)27(35)36/h5-9,14-15,19,21,24H,10-13,16-17H2,1-4H3,(H,35,36)/t19?,21-,24-,28?/m0/s1
InChIKeyKDMYLNCHHWDHFT-KTRGHPLYSA-N
XLogP4.99
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.06
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid (CID 154928084) is (2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid is COC(=O)[C@@H]1C[C@H](Oc2cc(F)c(Cl)c(N(C)C3CCC(c4ccccc4)(N(C)C)CC3)c2)CN1C(=O)O.
What is the InChIKey of (2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is KDMYLNCHHWDHFT-KTRGHPLYSA-N. The full InChI is InChI=1S/C28H35ClFN3O5/c1-31(2)28(18-8-6-5-7-9-18)12-10-19(11-13-28)32(3)23-15-20(14-22(30)25(23)29)38-21-16-24(26(34)37-4)33(17-21)27(35)36/h5-9,14-15,19,21,24H,10-13,16-17H2,1-4H3,(H,35,36)/t19?,21-,24-,28?/m0/s1.
What are the key properties of (2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
(2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 548.06 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154928084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).