3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one

C25H31F3N2O2 — CID 146175584

IUPAC3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCOC1=C(F)C(C)C([C@@H]2CCN(C3CCN(Cc4ccc(C)c(F)c4)C3=O)C[C@H]2F)C=C1
InChIInChI=1S/C25H31F3N2O2/c1-15-4-5-17(12-20(15)26)13-30-11-9-22(25(30)31)29-10-8-19(21(27)14-29)18-6-7-23(32-3)24(28)16(18)2/h4-7,12,16,18-19,21-22H,8-11,13-14H2,1-3H3/t16?,18?,19-,21+,22?/m0/s1
InChIKeyFZCOEJIZUNDFCC-RMFPHEIQSA-N
MW448.53 g/mol
LogP4.54
Rot. Bonds5

About 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one

3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 146175584) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID146175584
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCOC1=C(F)C(C)C([C@@H]2CCN(C3CCN(Cc4ccc(C)c(F)c4)C3=O)C[C@H]2F)C=C1
InChIInChI=1S/C25H31F3N2O2/c1-15-4-5-17(12-20(15)26)13-30-11-9-22(25(30)31)29-10-8-19(21(27)14-29)18-6-7-23(32-3)24(28)16(18)2/h4-7,12,16,18-19,21-22H,8-11,13-14H2,1-3H3/t16?,18?,19-,21+,22?/m0/s1
InChIKeyFZCOEJIZUNDFCC-RMFPHEIQSA-N
XLogP4.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217200
(3R)-3-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 163732029
(3R)-3-[3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 118225516
(3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118217223
ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 144885855
1-[(3,4-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)azetidin-1-yl]pyrrolidin-2-one
CID 118217170
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidin-2-one
CID 71836749
1-[(3-chloro-4-methylphenyl)methyl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217166
(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854982
1-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217160
(3R)-1-[(3,4-difluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidin-2-one
CID 135305539

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one (CID 146175584) is 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one is COC1=C(F)C(C)C([C@@H]2CCN(C3CCN(Cc4ccc(C)c(F)c4)C3=O)C[C@H]2F)C=C1.
What is the InChIKey of 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is FZCOEJIZUNDFCC-RMFPHEIQSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-15-4-5-17(12-20(15)26)13-30-11-9-22(25(30)31)29-10-8-19(21(27)14-29)18-6-7-23(32-3)24(28)16(18)2/h4-7,12,16,18-19,21-22H,8-11,13-14H2,1-3H3/t16?,18?,19-,21+,22?/m0/s1.
What are the key properties of 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?
3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 448.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 146175584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).