N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide

C15H21F2N3O — CID 91922776

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide
SMILESCN(C)C[C@@H]1CN(C)C[C@H]1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2N3O/c1-19(2)7-11-8-20(3)9-14(11)18-15(21)10-4-5-12(16)13(17)6-10/h4-6,11,14H,7-9H2,1-3H3,(H,18,21)/t11-,14-/m1/s1
InChIKeyIECIXKMQGXCRSB-BXUZGUMPSA-N
MW297.35 g/mol
LogP1.19
Rot. Bonds4

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide (PubChem CID 91922776) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide
PubChem CID91922776
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide
SMILESCN(C)C[C@@H]1CN(C)C[C@H]1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2N3O/c1-19(2)7-11-8-20(3)9-14(11)18-15(21)10-4-5-12(16)13(17)6-10/h4-6,11,14H,7-9H2,1-3H3,(H,18,21)/t11-,14-/m1/s1
InChIKeyIECIXKMQGXCRSB-BXUZGUMPSA-N
XLogP1.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Amylase
CID 71475145
N-Propylbenzamide
CID 25354
1-(3,4-Difluorobenzoyl)-4-methylpiperazine
CID 550711
N-Ethylbenzamide
CID 11959
N-Butylbenzamide
CID 76024
1-Benzoylpiperazine
CID 762654
(S)-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)-2-(trifluoromethyl)benzamide
CID 44517677
N-Isopropylbenzamide
CID 79503
N-(2-Methylpropyl)benzamide
CID 95140
N-4-Piperidylbenzamide
CID 118120
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
1-(2,6-Difluorobenzoyl)pyrrolidine
CID 588246

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide (CID 91922776) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide is CN(C)C[C@@H]1CN(C)C[C@H]1NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide?
The InChIKey is IECIXKMQGXCRSB-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-19(2)7-11-8-20(3)9-14(11)18-15(21)10-4-5-12(16)13(17)6-10/h4-6,11,14H,7-9H2,1-3H3,(H,18,21)/t11-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide has a molecular weight of 297.35 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 91922776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).