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

C29H35F3N2O4 — CID 140857718

IUPAC(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc(OC2[C@@H](c3ccccc3)N(C(=O)C3CCCCC3)[C@@H](C(=O)O)[C@@H]2C(C)(C)C)n1
InChIInChI=1S/C29H35F3N2O4/c1-17-15-20(29(30,31)32)16-21(33-17)38-25-22(28(2,3)4)24(27(36)37)34(23(25)18-11-7-5-8-12-18)26(35)19-13-9-6-10-14-19/h5,7-8,11-12,15-16,19,22-25H,6,9-10,13-14H2,1-4H3,(H,36,37)/t22-,23+,24+,25?/m0/s1
InChIKeyLRYMWXSVSQPBGM-QPDXQIEMSA-N
MW532.60 g/mol
LogP6.44
Rot. Bonds5

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

(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140857718) has the molecular formula C29H35F3N2O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140857718
Molecular FormulaC29H35F3N2O4
Molecular Weight532.60 g/mol
Exact Mass532.25
IUPAC Name(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc(OC2[C@@H](c3ccccc3)N(C(=O)C3CCCCC3)[C@@H](C(=O)O)[C@@H]2C(C)(C)C)n1
InChIInChI=1S/C29H35F3N2O4/c1-17-15-20(29(30,31)32)16-21(33-17)38-25-22(28(2,3)4)24(27(36)37)34(23(25)18-11-7-5-8-12-18)26(35)19-13-9-6-10-14-19/h5,7-8,11-12,15-16,19,22-25H,6,9-10,13-14H2,1-4H3,(H,36,37)/t22-,23+,24+,25?/m0/s1
InChIKeyLRYMWXSVSQPBGM-QPDXQIEMSA-N
XLogP6.44
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid (CID 140857718) is (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid is Cc1cc(C(F)(F)F)cc(OC2[C@@H](c3ccccc3)N(C(=O)C3CCCCC3)[C@@H](C(=O)O)[C@@H]2C(C)(C)C)n1.
What is the InChIKey of (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is LRYMWXSVSQPBGM-QPDXQIEMSA-N. The full InChI is InChI=1S/C29H35F3N2O4/c1-17-15-20(29(30,31)32)16-21(33-17)38-25-22(28(2,3)4)24(27(36)37)34(23(25)18-11-7-5-8-12-18)26(35)19-13-9-6-10-14-19/h5,7-8,11-12,15-16,19,22-25H,6,9-10,13-14H2,1-4H3,(H,36,37)/t22-,23+,24+,25?/m0/s1.
What are the key properties of (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid?
(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 532.60 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).