[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone

C35H44F3N3O — CID 123168532

IUPAC[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone
SMILESCC1=NC(C)C(Cc2ccc(C)cc2F)C(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)=C1
InChIInChI=1S/C35H44F3N3O/c1-21-7-8-25(32(37)15-21)17-28-23(3)39-22(2)16-29(28)24-11-13-40(14-12-24)34(42)31-20-41(35(4,5)6)19-30(31)27-10-9-26(36)18-33(27)38/h7-10,15-16,18,23-24,28,30-31H,11-14,17,19-20H2,1-6H3
InChIKeyAQTVOADYOITQOJ-UHFFFAOYSA-N
MW579.75 g/mol
LogP7.11
Rot. Bonds5

About [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone

[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone (PubChem CID 123168532) has the molecular formula C35H44F3N3O and a molecular weight of 579.75 g/mol. Its IUPAC name is [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone
PubChem CID123168532
Molecular FormulaC35H44F3N3O
Molecular Weight579.75 g/mol
Exact Mass579.34
IUPAC Name[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone
SMILESCC1=NC(C)C(Cc2ccc(C)cc2F)C(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)=C1
InChIInChI=1S/C35H44F3N3O/c1-21-7-8-25(32(37)15-21)17-28-23(3)39-22(2)16-29(28)24-11-13-40(14-12-24)34(42)31-20-41(35(4,5)6)19-30(31)27-10-9-26(36)18-33(27)38/h7-10,15-16,18,23-24,28,30-31H,11-14,17,19-20H2,1-6H3
InChIKeyAQTVOADYOITQOJ-UHFFFAOYSA-N
XLogP7.11
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)(4-(1-cyclohexyl-2-(diethylamino)ethyl)piperazin-1-yl)methanone
CID 10098568
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylacetamide
CID 10257242
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)(4-(1-cyclohexyl-2-(dipropylamino)ethyl)piperazin-1-yl)methanone
CID 11757528
2-(3,4-Difluoro-phenyl)-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-N-methyl-acetamide
CID 44392084
N-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-N-methyl-2-(4-trifluoromethyl-phenyl)-acetamide
CID 44392106
(3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565157
(3R,5S)-5-[4-(2-fluorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565208
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-4-methylpentyl)-N-isopropylacetamide
CID 49862378
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)(4-(1-cyclohexyl-2-(diisobutylamino)ethyl)piperazin-1-yl) methanone
CID 10008561
(3R,5S)-1-methyl-5-(4-phenylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565207
US11078186, Example 153
CID 148614278
8-(3-Fluoro-4-methylbenzyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 72868703

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone (CID 123168532) is [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone is CC1=NC(C)C(Cc2ccc(C)cc2F)C(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)=C1.
What is the InChIKey of [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone?
The InChIKey is AQTVOADYOITQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N3O/c1-21-7-8-25(32(37)15-21)17-28-23(3)39-22(2)16-29(28)24-11-13-40(14-12-24)34(42)31-20-41(35(4,5)6)19-30(31)27-10-9-26(36)18-33(27)38/h7-10,15-16,18,23-24,28,30-31H,11-14,17,19-20H2,1-6H3.
What are the key properties of [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone?
[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone has a molecular weight of 579.75 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 123168532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).