N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide

C19H25F2N3O2 — CID 166410414

IUPACN-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)N[C@@H]1CCN(C(C)C)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H25F2N3O2/c1-5-18(26)23(4)11-17(25)22-16-8-9-24(12(2)3)19(16)13-6-7-14(20)15(21)10-13/h5-7,10,12,16,19H,1,8-9,11H2,2-4H3,(H,22,25)/t16-,19+/m1/s1
InChIKeyUKGFWBSOMAHZGP-APWZRJJASA-N
MW365.42 g/mol
LogP2.25
Rot. Bonds6

About N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide

N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 166410414) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID166410414
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC NameN-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)N[C@@H]1CCN(C(C)C)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H25F2N3O2/c1-5-18(26)23(4)11-17(25)22-16-8-9-24(12(2)3)19(16)13-6-7-14(20)15(21)10-13/h5-7,10,12,16,19H,1,8-9,11H2,2-4H3,(H,22,25)/t16-,19+/m1/s1
InChIKeyUKGFWBSOMAHZGP-APWZRJJASA-N
XLogP2.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide (CID 166410414) is N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CC(=O)N[C@@H]1CCN(C(C)C)[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is UKGFWBSOMAHZGP-APWZRJJASA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-5-18(26)23(4)11-17(25)22-16-8-9-24(12(2)3)19(16)13-6-7-14(20)15(21)10-13/h5-7,10,12,16,19H,1,8-9,11H2,2-4H3,(H,22,25)/t16-,19+/m1/s1.
What are the key properties of N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 365.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 166410414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).