(2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C24H28F2N2O4 — CID 10575356

IUPAC(2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H28F2N2O4/c1-4-11-27(2)21(29)14-28-13-18(16-7-10-19(25)20(26)12-16)22(24(30)31)23(28)15-5-8-17(32-3)9-6-15/h5-10,12,18,22-23H,4,11,13-14H2,1-3H3,(H,30,31)/t18-,22-,23+/m1/s1
InChIKeyWXIFZSHSUIUWLJ-YSZBQJHXSA-N
MW446.49 g/mol
LogP3.68
Rot. Bonds8

About (2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10575356) has the molecular formula C24H28F2N2O4 and a molecular weight of 446.49 g/mol. Its IUPAC name is (2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID10575356
Molecular FormulaC24H28F2N2O4
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name(2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H28F2N2O4/c1-4-11-27(2)21(29)14-28-13-18(16-7-10-19(25)20(26)12-16)22(24(30)31)23(28)15-5-8-17(32-3)9-6-15/h5-10,12,18,22-23H,4,11,13-14H2,1-3H3,(H,30,31)/t18-,22-,23+/m1/s1
InChIKeyWXIFZSHSUIUWLJ-YSZBQJHXSA-N
XLogP3.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 10575356) is (2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCN(C)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WXIFZSHSUIUWLJ-YSZBQJHXSA-N. The full InChI is InChI=1S/C24H28F2N2O4/c1-4-11-27(2)21(29)14-28-13-18(16-7-10-19(25)20(26)12-16)22(24(30)31)23(28)15-5-8-17(32-3)9-6-15/h5-10,12,18,22-23H,4,11,13-14H2,1-3H3,(H,30,31)/t18-,22-,23+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 446.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10575356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).