2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide

C17H24ClFN2O2 — CID 67811415

IUPAC2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide
SMILESCC([C@H](C)CN1CC[C@H](O)C1)N(C)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H24ClFN2O2/c1-11(9-21-7-6-14(22)10-21)12(2)20(3)17(23)15-5-4-13(19)8-16(15)18/h4-5,8,11-12,14,22H,6-7,9-10H2,1-3H3/t11-,12?,14+/m1/s1
InChIKeyFRMDGLTTWNMFEC-SOGVLRHJSA-N
MW342.84 g/mol
LogP2.64
Rot. Bonds5

About 2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide

2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide (PubChem CID 67811415) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide
PubChem CID67811415
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Name2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide
SMILESCC([C@H](C)CN1CC[C@H](O)C1)N(C)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H24ClFN2O2/c1-11(9-21-7-6-14(22)10-21)12(2)20(3)17(23)15-5-4-13(19)8-16(15)18/h4-5,8,11-12,14,22H,6-7,9-10H2,1-3H3/t11-,12?,14+/m1/s1
InChIKeyFRMDGLTTWNMFEC-SOGVLRHJSA-N
XLogP2.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide (CID 67811415) is 2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide is CC([C@H](C)CN1CC[C@H](O)C1)N(C)C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide?
The InChIKey is FRMDGLTTWNMFEC-SOGVLRHJSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-11(9-21-7-6-14(22)10-21)12(2)20(3)17(23)15-5-4-13(19)8-16(15)18/h4-5,8,11-12,14,22H,6-7,9-10H2,1-3H3/t11-,12?,14+/m1/s1.
What are the key properties of 2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide?
2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide has a molecular weight of 342.84 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(3R)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 67811415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).