(2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

C32H42F3N3O5 — CID 156529265

IUPAC(2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(F)(F)F)cc1COC1C(c2cccnc2N(C)C)N(C(=O)C2CCCCC2)[C@@H](C(=O)O)[C@@H]1C(C)(C)C
InChIInChI=1S/C32H42F3N3O5/c1-31(2,3)24-26(30(40)41)38(29(39)19-11-8-7-9-12-19)25(22-13-10-16-36-28(22)37(4)5)27(24)43-18-20-17-21(32(33,34)35)14-15-23(20)42-6/h10,13-17,19,24-27H,7-9,11-12,18H2,1-6H3,(H,40,41)/t24-,25?,26+,27?/m0/s1
InChIKeyIDBPCZULOWBWFZ-CVQKSIGESA-N
MW605.70 g/mol
LogP6.34
Rot. Bonds8

About (2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

(2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 156529265) has the molecular formula C32H42F3N3O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is (2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
PubChem CID156529265
Molecular FormulaC32H42F3N3O5
Molecular Weight605.70 g/mol
Exact Mass605.31
IUPAC Name(2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(F)(F)F)cc1COC1C(c2cccnc2N(C)C)N(C(=O)C2CCCCC2)[C@@H](C(=O)O)[C@@H]1C(C)(C)C
InChIInChI=1S/C32H42F3N3O5/c1-31(2,3)24-26(30(40)41)38(29(39)19-11-8-7-9-12-19)25(22-13-10-16-36-28(22)37(4)5)27(24)43-18-20-17-21(32(33,34)35)14-15-23(20)42-6/h10,13-17,19,24-27H,7-9,11-12,18H2,1-6H3,(H,40,41)/t24-,25?,26+,27?/m0/s1
InChIKeyIDBPCZULOWBWFZ-CVQKSIGESA-N
XLogP6.34
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (CID 156529265) is (2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is COc1ccc(C(F)(F)F)cc1COC1C(c2cccnc2N(C)C)N(C(=O)C2CCCCC2)[C@@H](C(=O)O)[C@@H]1C(C)(C)C.
What is the InChIKey of (2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is IDBPCZULOWBWFZ-CVQKSIGESA-N. The full InChI is InChI=1S/C32H42F3N3O5/c1-31(2,3)24-26(30(40)41)38(29(39)19-11-8-7-9-12-19)25(22-13-10-16-36-28(22)37(4)5)27(24)43-18-20-17-21(32(33,34)35)14-15-23(20)42-6/h10,13-17,19,24-27H,7-9,11-12,18H2,1-6H3,(H,40,41)/t24-,25?,26+,27?/m0/s1.
What are the key properties of (2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
(2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 605.70 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156529265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).