(4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C19H16F7N3O2 — CID 169073265

IUPAC(4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)C1C[C@H](O)CN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1ccc(F)cc1
InChIInChI=1S/C19H16F7N3O2/c1-28(12-4-2-11(20)3-5-12)17(31)14-8-13(30)9-29(14)16-7-10(18(21,22)23)6-15(27-16)19(24,25)26/h2-7,13-14,30H,8-9H2,1H3/t13-,14?/m0/s1
InChIKeyATODWTLRNWFYKK-LSLKUGRBSA-N
MW451.34 g/mol
LogP3.86
Rot. Bonds3

About (4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 169073265) has the molecular formula C19H16F7N3O2 and a molecular weight of 451.34 g/mol. Its IUPAC name is (4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID169073265
Molecular FormulaC19H16F7N3O2
Molecular Weight451.34 g/mol
Exact Mass451.11
IUPAC Name(4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)C1C[C@H](O)CN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1ccc(F)cc1
InChIInChI=1S/C19H16F7N3O2/c1-28(12-4-2-11(20)3-5-12)17(31)14-8-13(30)9-29(14)16-7-10(18(21,22)23)6-15(27-16)19(24,25)26/h2-7,13-14,30H,8-9H2,1H3/t13-,14?/m0/s1
InChIKeyATODWTLRNWFYKK-LSLKUGRBSA-N
XLogP3.86
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
CID 166155819
tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169073264
(2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide
CID 168877114
(2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide
CID 168877039
(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 166155818
(2S,4S)-2-N-(3-chloro-4-fluorophenyl)-4-N-[2-(dimethylamino)ethyl]-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide
CID 168877073
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121201
N-(3,4-difluorophenyl)-N-ethyl-4-[[(1S,2R)-2-hydroxycyclopentyl]-methylamino]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 176826402
2-[[4,6-bis(trifluoromethyl)-2-pyridinyl]-propylamino]-3-cyclopropyl-N-(4-fluorophenyl)-N-methylpropanamide
CID 167204951
(4S)-N-(3-chloro-4-fluorophenyl)-2-hydroxy-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidine-4-carboxamide
CID 167201479
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121312
methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate
CID 175551106

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 169073265) is (4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CN(C(=O)C1C[C@H](O)CN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1ccc(F)cc1.
What is the InChIKey of (4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is ATODWTLRNWFYKK-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H16F7N3O2/c1-28(12-4-2-11(20)3-5-12)17(31)14-8-13(30)9-29(14)16-7-10(18(21,22)23)6-15(27-16)19(24,25)26/h2-7,13-14,30H,8-9H2,1H3/t13-,14?/m0/s1.
What are the key properties of (4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 451.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 169073265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).