N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide

C18H18ClFN2O2 — CID 139011544

IUPACN-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide
SMILESO=C(CCCn1ccccc1=O)N[C@@H]1C[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C18H18ClFN2O2/c19-13-5-3-6-14(20)18(13)12-11-15(12)21-16(23)7-4-10-22-9-2-1-8-17(22)24/h1-3,5-6,8-9,12,15H,4,7,10-11H2,(H,21,23)/t12-,15-/m1/s1
InChIKeyWVXNBAQJENKBCA-IUODEOHRSA-N
MW348.81 g/mol
LogP3.09
Rot. Bonds6

About N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide

N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide (PubChem CID 139011544) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide
PubChem CID139011544
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC NameN-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide
SMILESO=C(CCCn1ccccc1=O)N[C@@H]1C[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C18H18ClFN2O2/c19-13-5-3-6-14(20)18(13)12-11-15(12)21-16(23)7-4-10-22-9-2-1-8-17(22)24/h1-3,5-6,8-9,12,15H,4,7,10-11H2,(H,21,23)/t12-,15-/m1/s1
InChIKeyWVXNBAQJENKBCA-IUODEOHRSA-N
XLogP3.09
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide?
The IUPAC name of N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide (CID 139011544) is N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide.
What is the SMILES notation for N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide?
The canonical SMILES for N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide is O=C(CCCn1ccccc1=O)N[C@@H]1C[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide?
The InChIKey is WVXNBAQJENKBCA-IUODEOHRSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c19-13-5-3-6-14(20)18(13)12-11-15(12)21-16(23)7-4-10-22-9-2-1-8-17(22)24/h1-3,5-6,8-9,12,15H,4,7,10-11H2,(H,21,23)/t12-,15-/m1/s1.
What are the key properties of N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide?
N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide has a molecular weight of 348.81 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide is sourced from PubChem (CID 139011544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).