(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid

C28H30F7NO6 — CID 87674933

IUPAC(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C(C)(CCCO)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O
InChIInChI=1S/C28H30F7NO6/c1-15(17-11-18(27(30,31)32)13-19(12-17)28(33,34)35)42-21-14-36(25(39)40)23(22(21)16-5-7-20(29)8-6-16)26(2,9-4-10-37)24(38)41-3/h5-8,11-13,15,21-23,37H,4,9-10,14H2,1-3H3,(H,39,40)/t15-,21+,22-,23-,26?/m1/s1
InChIKeySVULEFSJJTVQKR-CKTIKAQMSA-N
MW609.54 g/mol
LogP6.41
Rot. Bonds9

About (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid

(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid (PubChem CID 87674933) has the molecular formula C28H30F7NO6 and a molecular weight of 609.54 g/mol. Its IUPAC name is (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid
PubChem CID87674933
Molecular FormulaC28H30F7NO6
Molecular Weight609.54 g/mol
Exact Mass609.20
IUPAC Name(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C(C)(CCCO)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O
InChIInChI=1S/C28H30F7NO6/c1-15(17-11-18(27(30,31)32)13-19(12-17)28(33,34)35)42-21-14-36(25(39)40)23(22(21)16-5-7-20(29)8-6-16)26(2,9-4-10-37)24(38)41-3/h5-8,11-13,15,21-23,37H,4,9-10,14H2,1-3H3,(H,39,40)/t15-,21+,22-,23-,26?/m1/s1
InChIKeySVULEFSJJTVQKR-CKTIKAQMSA-N
XLogP6.41
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.54
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid (CID 87674933) is (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid is COC(=O)C(C)(CCCO)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O.
What is the InChIKey of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is SVULEFSJJTVQKR-CKTIKAQMSA-N. The full InChI is InChI=1S/C28H30F7NO6/c1-15(17-11-18(27(30,31)32)13-19(12-17)28(33,34)35)42-21-14-36(25(39)40)23(22(21)16-5-7-20(29)8-6-16)26(2,9-4-10-37)24(38)41-3/h5-8,11-13,15,21-23,37H,4,9-10,14H2,1-3H3,(H,39,40)/t15-,21+,22-,23-,26?/m1/s1.
What are the key properties of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid?
(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 609.54 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87674933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).