(2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C18H26F2N4O3 — CID 138012995

IUPAC(2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCN1C(=O)C[C@H](C(=O)NC2CCC(F)(F)CC2)[C@H]1c1nccn1C
InChIInChI=1S/C18H26F2N4O3/c1-23-8-7-21-16(23)15-13(11-14(25)24(15)9-10-27-2)17(26)22-12-3-5-18(19,20)6-4-12/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,22,26)/t13-,15-/m0/s1
InChIKeyISZLABPQZIHLNF-ZFWWWQNUSA-N
MW384.43 g/mol
LogP1.65
Rot. Bonds6

About (2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 138012995) has the molecular formula C18H26F2N4O3 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID138012995
Molecular FormulaC18H26F2N4O3
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Name(2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCN1C(=O)C[C@H](C(=O)NC2CCC(F)(F)CC2)[C@H]1c1nccn1C
InChIInChI=1S/C18H26F2N4O3/c1-23-8-7-21-16(23)15-13(11-14(25)24(15)9-10-27-2)17(26)22-12-3-5-18(19,20)6-4-12/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,22,26)/t13-,15-/m0/s1
InChIKeyISZLABPQZIHLNF-ZFWWWQNUSA-N
XLogP1.65
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-({(2S,4S)-4-fluoro-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidin-2-yl}methyl)-3-methylbutanamide
CID 70755207
N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
CID 72842071
1,2,2-trimethyl-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 91843751
(2S,3S)-1-ethyl-2-(1-ethylimidazol-2-yl)-N-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 164629507
(2S,3S)-N,1-diethyl-2-(1-ethylimidazol-2-yl)-5-oxo-N-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxamide
CID 164630916
(4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
CID 164631300
(4S)-4-[[1-(2-methoxyethyl)imidazol-2-yl]methylamino]-1-propylpyrrolidin-2-one
CID 164637577
4-(cyclohexylcarbamoylamino)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbutanamide
CID 38344304
N-(1-imidazol-1-ylpropan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 53531017
3-(2-propan-2-ylimidazol-1-yl)-N-[2-(trifluoromethyl)cyclohexyl]propanamide
CID 71984627
(3R)-N-[(2S)-1-imidazol-1-ylpropan-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95322020
(3R)-N-[(2R)-1-imidazol-1-ylpropan-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95322021

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 138012995) is (2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide is COCCN1C(=O)C[C@H](C(=O)NC2CCC(F)(F)CC2)[C@H]1c1nccn1C.
What is the InChIKey of (2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ISZLABPQZIHLNF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H26F2N4O3/c1-23-8-7-21-16(23)15-13(11-14(25)24(15)9-10-27-2)17(26)22-12-3-5-18(19,20)6-4-12/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,22,26)/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(4,4-difluorocyclohexyl)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 138012995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).