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

C20H27F4N3O3 — CID 126721727

IUPAC(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide
SMILESCOc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1C[C@@H](C)CN1
InChIInChI=1S/C20H27F4N3O3/c1-11-7-16(25-9-11)17(28)26-10-12-8-15(21)19(27-18(12)29-2)30-14-5-3-13(4-6-14)20(22,23)24/h8,11,13-14,16,25H,3-7,9-10H2,1-2H3,(H,26,28)/t11-,13?,14?,16+/m1/s1
InChIKeyASKQPVCZLXYLKZ-QCTRAFQOSA-N
MW433.45 g/mol
LogP3.34
Rot. Bonds6

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

(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 126721727) has the molecular formula C20H27F4N3O3 and a molecular weight of 433.45 g/mol. Its IUPAC name is (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID126721727
Molecular FormulaC20H27F4N3O3
Molecular Weight433.45 g/mol
Exact Mass433.20
IUPAC Name(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide
SMILESCOc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1C[C@@H](C)CN1
InChIInChI=1S/C20H27F4N3O3/c1-11-7-16(25-9-11)17(28)26-10-12-8-15(21)19(27-18(12)29-2)30-14-5-3-13(4-6-14)20(22,23)24/h8,11,13-14,16,25H,3-7,9-10H2,1-2H3,(H,26,28)/t11-,13?,14?,16+/m1/s1
InChIKeyASKQPVCZLXYLKZ-QCTRAFQOSA-N
XLogP3.34
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
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]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide (CID 126721727) is (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide is COc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1C[C@@H](C)CN1.
What is the InChIKey of (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is ASKQPVCZLXYLKZ-QCTRAFQOSA-N. The full InChI is InChI=1S/C20H27F4N3O3/c1-11-7-16(25-9-11)17(28)26-10-12-8-15(21)19(27-18(12)29-2)30-14-5-3-13(4-6-14)20(22,23)24/h8,11,13-14,16,25H,3-7,9-10H2,1-2H3,(H,26,28)/t11-,13?,14?,16+/m1/s1.
What are the key properties of (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 433.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 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]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126721727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).