ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate

C21H27F3N2O5 — CID 66961707

IUPACethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1OC[C@H]1C[C@H](O)CN1C(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H27F3N2O5/c1-2-30-20(29)18-17(4-3-9-25-18)31-12-15-10-16(27)11-26(15)19(28)13-5-7-14(8-6-13)21(22,23)24/h3-4,9,13-16,27H,2,5-8,10-12H2,1H3/t13?,14?,15-,16+/m1/s1
InChIKeyBMDRAQYKCHWVFF-FJBKBRRZSA-N
MW444.45 g/mol
LogP2.97
Rot. Bonds6

About ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate

ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate (PubChem CID 66961707) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
PubChem CID66961707
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Nameethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1OC[C@H]1C[C@H](O)CN1C(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C21H27F3N2O5/c1-2-30-20(29)18-17(4-3-9-25-18)31-12-15-10-16(27)11-26(15)19(28)13-5-7-14(8-6-13)21(22,23)24/h3-4,9,13-16,27H,2,5-8,10-12H2,1H3/t13?,14?,15-,16+/m1/s1
InChIKeyBMDRAQYKCHWVFF-FJBKBRRZSA-N
XLogP2.97
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3-[[(2R,4R)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]-N-(1,2-oxazol-3-yl)pyridine-2-carboxamide
CID 50917776
ethyl 3-(cyclopropylmethoxy)pyridine-2-carboxylate
CID 133080995
ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
CID 66962068
3-[[1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]pyridine-2-carboxamide
CID 67774418
4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
CID 71215092
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
ethyl 3-aminopyridine-2-carboxylate
CID 565054
3-[[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxamide
CID 66961825
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823
benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 157435768
ethyl 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
CID 4132448
3-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 163345314

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate (CID 66961707) is ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate is CCOC(=O)c1ncccc1OC[C@H]1C[C@H](O)CN1C(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate?
The InChIKey is BMDRAQYKCHWVFF-FJBKBRRZSA-N. The full InChI is InChI=1S/C21H27F3N2O5/c1-2-30-20(29)18-17(4-3-9-25-18)31-12-15-10-16(27)11-26(15)19(28)13-5-7-14(8-6-13)21(22,23)24/h3-4,9,13-16,27H,2,5-8,10-12H2,1H3/t13?,14?,15-,16+/m1/s1.
What are the key properties of ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate?
ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate has a molecular weight of 444.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate is sourced from PubChem (CID 66961707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).