N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide

C21H25F2N3O — CID 7496297

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2c(F)cccc2F)N2CCCC2)cc1
InChIInChI=1S/C21H25F2N3O/c1-25(2)16-10-8-15(9-11-16)19(26-12-3-4-13-26)14-24-21(27)20-17(22)6-5-7-18(20)23/h5-11,19H,3-4,12-14H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyCSXIIFMTCINDHV-LJQANCHMSA-N
MW373.45 g/mol
LogP3.60
Rot. Bonds6

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide (PubChem CID 7496297) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
PubChem CID7496297
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2c(F)cccc2F)N2CCCC2)cc1
InChIInChI=1S/C21H25F2N3O/c1-25(2)16-10-8-15(9-11-16)19(26-12-3-4-13-26)14-24-21(27)20-17(22)6-5-7-18(20)23/h5-11,19H,3-4,12-14H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyCSXIIFMTCINDHV-LJQANCHMSA-N
XLogP3.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,6-difluorobenzamide
CID 7496717
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 7496319
2,6-difluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51931088
N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide
CID 112506893
2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide
CID 30509465
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide
CID 7496456
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide
CID 7497127
2-(4-chlorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]acetamide
CID 7496263
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 20962582
1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea
CID 43956378
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclopentanecarboxamide
CID 7496289

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide (CID 7496297) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide is CN(C)c1ccc([C@@H](CNC(=O)c2c(F)cccc2F)N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide?
The InChIKey is CSXIIFMTCINDHV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-25(2)16-10-8-15(9-11-16)19(26-12-3-4-13-26)14-24-21(27)20-17(22)6-5-7-18(20)23/h5-11,19H,3-4,12-14H2,1-2H3,(H,24,27)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide has a molecular weight of 373.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 7496297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).