N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide

C20H30FN3O2 — CID 91923032

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CN(C3CCOCC3)C[C@H]2CN(C)C)cc1F
InChIInChI=1S/C20H30FN3O2/c1-14-4-5-15(10-18(14)21)20(25)22-19-13-24(12-16(19)11-23(2)3)17-6-8-26-9-7-17/h4-5,10,16-17,19H,6-9,11-13H2,1-3H3,(H,22,25)/t16-,19-/m1/s1
InChIKeyRGVPFITVWMBVTR-VQIMIIECSA-N
MW363.48 g/mol
LogP1.90
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide (PubChem CID 91923032) has the molecular formula C20H30FN3O2 and a molecular weight of 363.48 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
PubChem CID91923032
Molecular FormulaC20H30FN3O2
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CN(C3CCOCC3)C[C@H]2CN(C)C)cc1F
InChIInChI=1S/C20H30FN3O2/c1-14-4-5-15(10-18(14)21)20(25)22-19-13-24(12-16(19)11-23(2)3)17-6-8-26-9-7-17/h4-5,10,16-17,19H,6-9,11-13H2,1-3H3,(H,22,25)/t16-,19-/m1/s1
InChIKeyRGVPFITVWMBVTR-VQIMIIECSA-N
XLogP1.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide (CID 91923032) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H]2CN(C3CCOCC3)C[C@H]2CN(C)C)cc1F.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide?
The InChIKey is RGVPFITVWMBVTR-VQIMIIECSA-N. The full InChI is InChI=1S/C20H30FN3O2/c1-14-4-5-15(10-18(14)21)20(25)22-19-13-24(12-16(19)11-23(2)3)17-6-8-26-9-7-17/h4-5,10,16-17,19H,6-9,11-13H2,1-3H3,(H,22,25)/t16-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide has a molecular weight of 363.48 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 91923032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).