N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide

C27H38FN3O — CID 93001186

IUPACN-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
SMILESCC(C)C(=O)N(C[C@H]1CN(Cc2ccc(N(C)C)cc2)C[C@@H]1c1cccc(F)c1)C(C)C
InChIInChI=1S/C27H38FN3O/c1-19(2)27(32)31(20(3)4)17-23-16-30(15-21-10-12-25(13-11-21)29(5)6)18-26(23)22-8-7-9-24(28)14-22/h7-14,19-20,23,26H,15-18H2,1-6H3/t23-,26-/m1/s1
InChIKeyZOJNKXBHUINZCU-ZEQKJWHPSA-N
MW439.62 g/mol
LogP5.00
Rot. Bonds8

About N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide

N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 93001186) has the molecular formula C27H38FN3O and a molecular weight of 439.62 g/mol. Its IUPAC name is N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
PubChem CID93001186
Molecular FormulaC27H38FN3O
Molecular Weight439.62 g/mol
Exact Mass439.30
IUPAC NameN-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
SMILESCC(C)C(=O)N(C[C@H]1CN(Cc2ccc(N(C)C)cc2)C[C@@H]1c1cccc(F)c1)C(C)C
InChIInChI=1S/C27H38FN3O/c1-19(2)27(32)31(20(3)4)17-23-16-30(15-21-10-12-25(13-11-21)29(5)6)18-26(23)22-8-7-9-24(28)14-22/h7-14,19-20,23,26H,15-18H2,1-6H3/t23-,26-/m1/s1
InChIKeyZOJNKXBHUINZCU-ZEQKJWHPSA-N
XLogP5.00
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42870262
N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46037212
N-[[1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42870295
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42847919
N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 93001201
N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42870210
N-[[4-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42870209
N-[[4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 42870272
N-[[4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 42870268
N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071810
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847917
4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
CID 129427147

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide?
The IUPAC name of N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide (CID 93001186) is N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide is CC(C)C(=O)N(C[C@H]1CN(Cc2ccc(N(C)C)cc2)C[C@@H]1c1cccc(F)c1)C(C)C.
What is the InChIKey of N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide?
The InChIKey is ZOJNKXBHUINZCU-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H38FN3O/c1-19(2)27(32)31(20(3)4)17-23-16-30(15-21-10-12-25(13-11-21)29(5)6)18-26(23)22-8-7-9-24(28)14-22/h7-14,19-20,23,26H,15-18H2,1-6H3/t23-,26-/m1/s1.
What are the key properties of N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide?
N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 439.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 93001186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).