(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide

C25H32FN3O2 — CID 92620460

IUPAC(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)NCCCc2ccc(F)cc2)[C@@H](c2ccc(CN(C)C)cc2)C1
InChIInChI=1S/C25H32FN3O2/c1-18(30)29-16-23(21-10-6-20(7-11-21)15-28(2)3)24(17-29)25(31)27-14-4-5-19-8-12-22(26)13-9-19/h6-13,23-24H,4-5,14-17H2,1-3H3,(H,27,31)/t23-,24+/m1/s1
InChIKeyIXRHMJLFYXXODF-RPWUZVMVSA-N
MW425.55 g/mol
LogP3.20
Rot. Bonds8

About (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide

(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide (PubChem CID 92620460) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide
PubChem CID92620460
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)NCCCc2ccc(F)cc2)[C@@H](c2ccc(CN(C)C)cc2)C1
InChIInChI=1S/C25H32FN3O2/c1-18(30)29-16-23(21-10-6-20(7-11-21)15-28(2)3)24(17-29)25(31)27-14-4-5-19-8-12-22(26)13-9-19/h6-13,23-24H,4-5,14-17H2,1-3H3,(H,27,31)/t23-,24+/m1/s1
InChIKeyIXRHMJLFYXXODF-RPWUZVMVSA-N
XLogP3.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151511
(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide
CID 92620463
2-N-[3-(dimethylamino)propyl]-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133985
(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151567
(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151579
(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93151637
(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 93149659
4-[(dimethylamino)methyl]-N-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzamide
CID 97060723
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 97479139
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151586
1-acetyl-4-(4-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42680263
3-N-[3-(4-fluorophenyl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 74249959

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide (CID 92620460) is (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide is CC(=O)N1C[C@H](C(=O)NCCCc2ccc(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-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide?
The InChIKey is IXRHMJLFYXXODF-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-18(30)29-16-23(21-10-6-20(7-11-21)15-28(2)3)24(17-29)25(31)27-14-4-5-19-8-12-22(26)13-9-19/h6-13,23-24H,4-5,14-17H2,1-3H3,(H,27,31)/t23-,24+/m1/s1.
What are the key properties of (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide?
(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92620460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).