(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride

C21H30ClF4N3O3 — CID 126721502

IUPAC(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1C[C@@H](C)CN1C.Cl
InChIInChI=1S/C21H29F4N3O3.ClH/c1-12-8-17(28(2)11-12)18(29)26-10-13-9-16(22)20(27-19(13)30-3)31-15-6-4-14(5-7-15)21(23,24)25;/h9,12,14-15,17H,4-8,10-11H2,1-3H3,(H,26,29);1H/t12-,14?,15?,17+;/m1./s1
InChIKeyVEPROHPMRRUHPY-KAPFHYJXSA-N
MW483.93 g/mol
LogP4.11
Rot. Bonds6

About (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 126721502) has the molecular formula C21H30ClF4N3O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID126721502
Molecular FormulaC21H30ClF4N3O3
Molecular Weight483.93 g/mol
Exact Mass483.19
IUPAC Name(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1C[C@@H](C)CN1C.Cl
InChIInChI=1S/C21H29F4N3O3.ClH/c1-12-8-17(28(2)11-12)18(29)26-10-13-9-16(22)20(27-19(13)30-3)31-15-6-4-14(5-7-15)21(23,24)25;/h9,12,14-15,17H,4-8,10-11H2,1-3H3,(H,26,29);1H/t12-,14?,15?,17+;/m1./s1
InChIKeyVEPROHPMRRUHPY-KAPFHYJXSA-N
XLogP4.11
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride (CID 126721502) is (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride is COc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1C[C@@H](C)CN1C.Cl.
What is the InChIKey of (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is VEPROHPMRRUHPY-KAPFHYJXSA-N. The full InChI is InChI=1S/C21H29F4N3O3.ClH/c1-12-8-17(28(2)11-12)18(29)26-10-13-9-16(22)20(27-19(13)30-3)31-15-6-4-14(5-7-15)21(23,24)25;/h9,12,14-15,17H,4-8,10-11H2,1-3H3,(H,26,29);1H/t12-,14?,15?,17+;/m1./s1.
What are the key properties of (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 483.93 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-1,4-dimethylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 126721502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).