N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide

C18H29FN4O2 — CID 167787236

IUPACN-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide
SMILESCn1cncc1CNCC(C(=O)NC1CC(C)(F)C1)C1CCOCC1
InChIInChI=1S/C18H29FN4O2/c1-18(19)7-14(8-18)22-17(24)16(13-3-5-25-6-4-13)11-20-9-15-10-21-12-23(15)2/h10,12-14,16,20H,3-9,11H2,1-2H3,(H,22,24)
InChIKeyJPOUBSPDAKRKNK-UHFFFAOYSA-N
MW352.45 g/mol
LogP1.56
Rot. Bonds7

About N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide

N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide (PubChem CID 167787236) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide
PubChem CID167787236
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC NameN-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide
SMILESCn1cncc1CNCC(C(=O)NC1CC(C)(F)C1)C1CCOCC1
InChIInChI=1S/C18H29FN4O2/c1-18(19)7-14(8-18)22-17(24)16(13-3-5-25-6-4-13)11-20-9-15-10-21-12-23(15)2/h10,12-14,16,20H,3-9,11H2,1-2H3,(H,22,24)
InChIKeyJPOUBSPDAKRKNK-UHFFFAOYSA-N
XLogP1.56
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide?
The IUPAC name of N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide (CID 167787236) is N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide.
What is the SMILES notation for N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide?
The canonical SMILES for N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide is Cn1cncc1CNCC(C(=O)NC1CC(C)(F)C1)C1CCOCC1.
What is the InChIKey of N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide?
The InChIKey is JPOUBSPDAKRKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-18(19)7-14(8-18)22-17(24)16(13-3-5-25-6-4-13)11-20-9-15-10-21-12-23(15)2/h10,12-14,16,20H,3-9,11H2,1-2H3,(H,22,24).
What are the key properties of N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide?
N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide has a molecular weight of 352.45 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-3-methylcyclobutyl)-3-[(3-methylimidazol-4-yl)methylamino]-2-(oxan-4-yl)propanamide is sourced from PubChem (CID 167787236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).