N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

C22H27F2N3O — CID 139593256

IUPACN-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(C)(F)F)cc2)cc1
InChIInChI=1S/C22H27F2N3O/c1-22(23,24)17-8-6-16(7-9-17)19-13-25-14-20(19)26-21(28)12-15-4-10-18(11-5-15)27(2)3/h4-11,19-20,25H,12-14H2,1-3H3,(H,26,28)/t19-,20+/m0/s1
InChIKeyWQTOGFREMHSJJS-VQTJNVASSA-N
MW387.47 g/mol
LogP3.28
Rot. Bonds6

About N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (PubChem CID 139593256) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
PubChem CID139593256
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC NameN-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(C)(F)F)cc2)cc1
InChIInChI=1S/C22H27F2N3O/c1-22(23,24)17-8-6-16(7-9-17)19-13-25-14-20(19)26-21(28)12-15-4-10-18(11-5-15)27(2)3/h4-11,19-20,25H,12-14H2,1-3H3,(H,26,28)/t19-,20+/m0/s1
InChIKeyWQTOGFREMHSJJS-VQTJNVASSA-N
XLogP3.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (CID 139593256) is N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(C)(F)F)cc2)cc1.
What is the InChIKey of N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is WQTOGFREMHSJJS-VQTJNVASSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-22(23,24)17-8-6-16(7-9-17)19-13-25-14-20(19)26-21(28)12-15-4-10-18(11-5-15)27(2)3/h4-11,19-20,25H,12-14H2,1-3H3,(H,26,28)/t19-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 387.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 139593256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).