(3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide

C18H18F4N4O2 — CID 58748340

IUPAC(3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESNC[C@@H]1CN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H18F4N4O2/c19-14-7-12(26-6-2-1-3-16(26)27)4-5-15(14)24-17(28)25-9-11(8-23)13(10-25)18(20,21)22/h1-7,11,13H,8-10,23H2,(H,24,28)/t11-,13-/m1/s1
InChIKeyQJJRZCSGHBIDCL-DGCLKSJQSA-N
MW398.36 g/mol
LogP2.58
Rot. Bonds3

About (3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide

(3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 58748340) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is (3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID58748340
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name(3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESNC[C@@H]1CN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H18F4N4O2/c19-14-7-12(26-6-2-1-3-16(26)27)4-5-15(14)24-17(28)25-9-11(8-23)13(10-25)18(20,21)22/h1-7,11,13H,8-10,23H2,(H,24,28)/t11-,13-/m1/s1
InChIKeyQJJRZCSGHBIDCL-DGCLKSJQSA-N
XLogP2.58
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Cyclohexyl-3-((1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl)methyl)urea
CID 16920073
N-[4-(prop-2-enoylamino)phenyl]pyrrolidine-1-carboxamide
CID 70691276
4-(3,5-difluorophenylamino)-N-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)piperidine-1-carboxamide
CID 154662447
3-(3,4-Difluorophenyl)-1-isobutyl-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea
CID 156504401
1-(2,6-Difluorophenyl)-3-((1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl)methyl)urea
CID 16920094
1-(2,4-Difluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 17282468
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide
CID 17443925
3,3,3-trifluoro-N-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 47022679
3,3,3-trifluoro-N-[4-(2-oxo-1H-imidazol-3-yl)phenyl]propanamide
CID 47360885
N-((1-((4-fluorophenyl)carbamoyl)piperidin-4-yl)methyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 49692975
N1-((1-((4-fluorophenyl)carbamoyl)piperidin-4-yl)methyl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 49755618
1-(2-Fluorophenyl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51125788

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 58748340) is (3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide is NC[C@@H]1CN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is QJJRZCSGHBIDCL-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c19-14-7-12(26-6-2-1-3-16(26)27)4-5-15(14)24-17(28)25-9-11(8-23)13(10-25)18(20,21)22/h1-7,11,13H,8-10,23H2,(H,24,28)/t11-,13-/m1/s1.
What are the key properties of (3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 398.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 58748340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).