2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide

C14H17F3N2O2 — CID 167040542

IUPAC2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide
SMILESCC1C=C(F)C=C[C@@H]1C1NC(=O)C[C@@H]1NC(=O)C(C)(F)F
InChIInChI=1S/C14H17F3N2O2/c1-7-5-8(15)3-4-9(7)12-10(6-11(20)19-12)18-13(21)14(2,16)17/h3-5,7,9-10,12H,6H2,1-2H3,(H,18,21)(H,19,20)/t7?,9-,10-,12?/m0/s1
InChIKeyHVVXTXMINGUJBS-XGRNPENXSA-N
MW302.30 g/mol
LogP1.69
Rot. Bonds3

About 2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide

2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 167040542) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide
PubChem CID167040542
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide
SMILESCC1C=C(F)C=C[C@@H]1C1NC(=O)C[C@@H]1NC(=O)C(C)(F)F
InChIInChI=1S/C14H17F3N2O2/c1-7-5-8(15)3-4-9(7)12-10(6-11(20)19-12)18-13(21)14(2,16)17/h3-5,7,9-10,12H,6H2,1-2H3,(H,18,21)(H,19,20)/t7?,9-,10-,12?/m0/s1
InChIKeyHVVXTXMINGUJBS-XGRNPENXSA-N
XLogP1.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide (CID 167040542) is 2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide is CC1C=C(F)C=C[C@@H]1C1NC(=O)C[C@@H]1NC(=O)C(C)(F)F.
What is the InChIKey of 2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide?
The InChIKey is HVVXTXMINGUJBS-XGRNPENXSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-7-5-8(15)3-4-9(7)12-10(6-11(20)19-12)18-13(21)14(2,16)17/h3-5,7,9-10,12H,6H2,1-2H3,(H,18,21)(H,19,20)/t7?,9-,10-,12?/m0/s1.
What are the key properties of 2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 302.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(3S)-2-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 167040542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).