(2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide

C23H32FN3O3 — CID 135281804

IUPAC(2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1CN[C@@H](C(=O)Nc2cc(CC[C@@H](C3CC3)N3CCCCC3=O)ccc2F)C1
InChIInChI=1S/C23H32FN3O3/c1-30-17-13-20(25-14-17)23(29)26-19-12-15(5-9-18(19)24)6-10-21(16-7-8-16)27-11-3-2-4-22(27)28/h5,9,12,16-17,20-21,25H,2-4,6-8,10-11,13-14H2,1H3,(H,26,29)/t17-,20-,21+/m1/s1
InChIKeyLFBUNHCXFUZYKB-UIFIKXQLSA-N
MW417.53 g/mol
LogP2.86
Rot. Bonds8

About (2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide

(2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 135281804) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is (2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID135281804
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name(2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1CN[C@@H](C(=O)Nc2cc(CC[C@@H](C3CC3)N3CCCCC3=O)ccc2F)C1
InChIInChI=1S/C23H32FN3O3/c1-30-17-13-20(25-14-17)23(29)26-19-12-15(5-9-18(19)24)6-10-21(16-7-8-16)27-11-3-2-4-22(27)28/h5,9,12,16-17,20-21,25H,2-4,6-8,10-11,13-14H2,1H3,(H,26,29)/t17-,20-,21+/m1/s1
InChIKeyLFBUNHCXFUZYKB-UIFIKXQLSA-N
XLogP2.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4'-fluoro-3-biphenylyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)prolinamide
CID 45222158
1-[[(2S,4R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(2-fluoro-5-methyl-phenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 15958706
Isobutyl 2-[(5-fluoro-2-methylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 5238551
1-(cyclopropylcarbonyl)-N-(4'-fluoro-3-biphenylyl)prolinamide
CID 45193815
N-(3'-fluoro-4-biphenylyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)prolinamide
CID 45207934
N-(4'-fluoro-3-biphenylyl)-1-(tetrahydro-2H-pyran-4-yl)prolinamide
CID 45230149
(2R, 4R)-4-Methoxy-pyrrolidine-2-carboxylic acid [2-fluoro-4-(2-oxo-piperidin-1-yl)-phenyl]-amide
CID 11416392
(2r,4s,5s)-5-Amino-6-[2,2-dimethyl-4-(5-fluoro-2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanoic acid cyclopentylamide
CID 24969005
(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide
CID 24969006
(1S,4R,6R,7Z,14S,18R)-14-[3-fluoro-5-(trifluoromethyl)anilino]-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 57924358
tert-butyl (2S,4R)-2-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 57993155
N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]acetamide
CID 57993388

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide (CID 135281804) is (2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1CN[C@@H](C(=O)Nc2cc(CC[C@@H](C3CC3)N3CCCCC3=O)ccc2F)C1.
What is the InChIKey of (2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is LFBUNHCXFUZYKB-UIFIKXQLSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-30-17-13-20(25-14-17)23(29)26-19-12-15(5-9-18(19)24)6-10-21(16-7-8-16)27-11-3-2-4-22(27)28/h5,9,12,16-17,20-21,25H,2-4,6-8,10-11,13-14H2,1H3,(H,26,29)/t17-,20-,21+/m1/s1.
What are the key properties of (2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
(2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[5-[(3S)-3-cyclopropyl-3-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 135281804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).