(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide

C25H32FN3O3 — CID 92620463

IUPAC(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)N(C)CCOc2ccc(F)cc2)[C@@H](c2ccc(CN(C)C)cc2)C1
InChIInChI=1S/C25H32FN3O3/c1-18(30)29-16-23(20-7-5-19(6-8-20)15-27(2)3)24(17-29)25(31)28(4)13-14-32-22-11-9-21(26)10-12-22/h5-12,23-24H,13-17H2,1-4H3/t23-,24+/m1/s1
InChIKeyMCSAVKSRFURURX-RPWUZVMVSA-N
MW441.55 g/mol
LogP2.99
Rot. Bonds8

About (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide

(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 92620463) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide
PubChem CID92620463
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)N(C)CCOc2ccc(F)cc2)[C@@H](c2ccc(CN(C)C)cc2)C1
InChIInChI=1S/C25H32FN3O3/c1-18(30)29-16-23(20-7-5-19(6-8-20)15-27(2)3)24(17-29)25(31)28(4)13-14-32-22-11-9-21(26)10-12-22/h5-12,23-24H,13-17H2,1-4H3/t23-,24+/m1/s1
InChIKeyMCSAVKSRFURURX-RPWUZVMVSA-N
XLogP2.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide
CID 92620460
(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 66509976
(3S)-3-N-[2-(4-fluorophenoxy)ethyl]-3-N-methylpiperidine-1,3-dicarboxamide
CID 31793508
1-acetyl-N-[2-(4-fluorophenoxy)ethyl]-N-methylpiperazine-2-carboxamide
CID 110086680
1-butanoyl-N-[2-(4-fluorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 55870530
(3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 92620279
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
9-amino-N-[2-(4-fluorophenoxy)ethyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120984064
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(4-fluorophenoxy)butanamide
CID 46536237
N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 60711684
1-acetyl-N-benzyl-4-(2-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42829675
N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119274354

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide (CID 92620463) is (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide is CC(=O)N1C[C@H](C(=O)N(C)CCOc2ccc(F)cc2)[C@@H](c2ccc(CN(C)C)cc2)C1.
What is the InChIKey of (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is MCSAVKSRFURURX-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-18(30)29-16-23(20-7-5-19(6-8-20)15-27(2)3)24(17-29)25(31)28(4)13-14-32-22-11-9-21(26)10-12-22/h5-12,23-24H,13-17H2,1-4H3/t23-,24+/m1/s1.
What are the key properties of (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide?
(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 92620463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).