(3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide

C12H18F2N4O2 — CID 126810492

IUPAC(3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCc2nccn2C(F)F)C[C@H]1CO
InChIInChI=1S/C12H18F2N4O2/c1-8-5-17(6-9(8)7-19)12(20)16-4-10-15-2-3-18(10)11(13)14/h2-3,8-9,11,19H,4-7H2,1H3,(H,16,20)/t8-,9+/m1/s1
InChIKeyJFTQBVORKUCKBL-BDAKNGLRSA-N
MW288.30 g/mol
LogP1.05
Rot. Bonds4

About (3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide

(3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide (PubChem CID 126810492) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is (3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide
PubChem CID126810492
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name(3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCc2nccn2C(F)F)C[C@H]1CO
InChIInChI=1S/C12H18F2N4O2/c1-8-5-17(6-9(8)7-19)12(20)16-4-10-15-2-3-18(10)11(13)14/h2-3,8-9,11,19H,4-7H2,1H3,(H,16,20)/t8-,9+/m1/s1
InChIKeyJFTQBVORKUCKBL-BDAKNGLRSA-N
XLogP1.05
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide (CID 126810492) is (3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide is C[C@@H]1CN(C(=O)NCc2nccn2C(F)F)C[C@H]1CO.
What is the InChIKey of (3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide?
The InChIKey is JFTQBVORKUCKBL-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c1-8-5-17(6-9(8)7-19)12(20)16-4-10-15-2-3-18(10)11(13)14/h2-3,8-9,11,19H,4-7H2,1H3,(H,16,20)/t8-,9+/m1/s1.
What are the key properties of (3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide?
(3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide has a molecular weight of 288.30 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 126810492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).