2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide

C23H30ClFN4O — CID 124983234

IUPAC2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1c(C)nc([C@H]2CCN(Cc3ccc(Cl)c(F)c3)C2)nc1C
InChIInChI=1S/C23H30ClFN4O/c1-5-29(6-2)22(30)12-19-15(3)26-23(27-16(19)4)18-9-10-28(14-18)13-17-7-8-20(24)21(25)11-17/h7-8,11,18H,5-6,9-10,12-14H2,1-4H3/t18-/m0/s1
InChIKeyNCKWZLBCWBHGJH-SFHVURJKSA-N
MW432.97 g/mol
LogP4.29
Rot. Bonds7

About 2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide

2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide (PubChem CID 124983234) has the molecular formula C23H30ClFN4O and a molecular weight of 432.97 g/mol. Its IUPAC name is 2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
PubChem CID124983234
Molecular FormulaC23H30ClFN4O
Molecular Weight432.97 g/mol
Exact Mass432.21
IUPAC Name2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1c(C)nc([C@H]2CCN(Cc3ccc(Cl)c(F)c3)C2)nc1C
InChIInChI=1S/C23H30ClFN4O/c1-5-29(6-2)22(30)12-19-15(3)26-23(27-16(19)4)18-9-10-28(14-18)13-17-7-8-20(24)21(25)11-17/h7-8,11,18H,5-6,9-10,12-14H2,1-4H3/t18-/m0/s1
InChIKeyNCKWZLBCWBHGJH-SFHVURJKSA-N
XLogP4.29
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110088508
2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
CID 124978021
2-[2-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 124960473
2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 124994147
2-[4,6-dimethyl-2-[1-[2-(4-methylphenyl)acetyl]piperidin-3-yl]pyrimidin-5-yl]-N,N-diethylacetamide
CID 110083387
5-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95846034
[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92639531
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
CID 107887652
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
2-[(1R,3aR,7aR)-5-[(4-chloro-3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 97475452
2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
CID 110088408
1-[(3,4-difluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 2838224

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide (CID 124983234) is 2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cc1c(C)nc([C@H]2CCN(Cc3ccc(Cl)c(F)c3)C2)nc1C.
What is the InChIKey of 2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide?
The InChIKey is NCKWZLBCWBHGJH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30ClFN4O/c1-5-29(6-2)22(30)12-19-15(3)26-23(27-16(19)4)18-9-10-28(14-18)13-17-7-8-20(24)21(25)11-17/h7-8,11,18H,5-6,9-10,12-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide?
2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide has a molecular weight of 432.97 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide is sourced from PubChem (CID 124983234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).