(2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid

C30H37F3N2O5 — CID 140857494

IUPAC(2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CCC[C@H](C(=O)N2[C@H](c3ccccc3)[C@H](Oc3cc(C(F)(F)F)cc(C)n3)[C@@H](C(C)(C)C)[C@@H]2C(=O)O)C1
InChIInChI=1S/C30H37F3N2O5/c1-17-14-20(30(31,32)33)16-22(34-17)40-26-23(29(2,3)4)25(28(37)38)35(24(26)18-10-7-6-8-11-18)27(36)19-12-9-13-21(15-19)39-5/h6-8,10-11,14,16,19,21,23-26H,9,12-13,15H2,1-5H3,(H,37,38)/t19-,21-,23-,24+,25+,26+/m0/s1
InChIKeyAWBSHWCUWYHTQA-JAEWMJQYSA-N
MW562.63 g/mol
LogP6.06
Rot. Bonds6

About (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid

(2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140857494) has the molecular formula C30H37F3N2O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140857494
Molecular FormulaC30H37F3N2O5
Molecular Weight562.63 g/mol
Exact Mass562.27
IUPAC Name(2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CCC[C@H](C(=O)N2[C@H](c3ccccc3)[C@H](Oc3cc(C(F)(F)F)cc(C)n3)[C@@H](C(C)(C)C)[C@@H]2C(=O)O)C1
InChIInChI=1S/C30H37F3N2O5/c1-17-14-20(30(31,32)33)16-22(34-17)40-26-23(29(2,3)4)25(28(37)38)35(24(26)18-10-7-6-8-11-18)27(36)19-12-9-13-21(15-19)39-5/h6-8,10-11,14,16,19,21,23-26H,9,12-13,15H2,1-5H3,(H,37,38)/t19-,21-,23-,24+,25+,26+/m0/s1
InChIKeyAWBSHWCUWYHTQA-JAEWMJQYSA-N
XLogP6.06
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid (CID 140857494) is (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid is CO[C@H]1CCC[C@H](C(=O)N2[C@H](c3ccccc3)[C@H](Oc3cc(C(F)(F)F)cc(C)n3)[C@@H](C(C)(C)C)[C@@H]2C(=O)O)C1.
What is the InChIKey of (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is AWBSHWCUWYHTQA-JAEWMJQYSA-N. The full InChI is InChI=1S/C30H37F3N2O5/c1-17-14-20(30(31,32)33)16-22(34-17)40-26-23(29(2,3)4)25(28(37)38)35(24(26)18-10-7-6-8-11-18)27(36)19-12-9-13-21(15-19)39-5/h6-8,10-11,14,16,19,21,23-26H,9,12-13,15H2,1-5H3,(H,37,38)/t19-,21-,23-,24+,25+,26+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid?
(2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 562.63 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).