(6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione

C18H21FN4O2 — CID 164639088

IUPAC(6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione
SMILESCC1(C)C(=O)N(Cc2cnn(CCF)c2)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C18H21FN4O2/c1-18(2)15(14-6-4-3-5-7-14)21-17(25)23(16(18)24)12-13-10-20-22(11-13)9-8-19/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,21,25)/t15-/m1/s1
InChIKeyHYQMTGXQVCTIKB-OAHLLOKOSA-N
MW344.39 g/mol
LogP2.67
Rot. Bonds5

About (6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione

(6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione (PubChem CID 164639088) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione
PubChem CID164639088
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione
SMILESCC1(C)C(=O)N(Cc2cnn(CCF)c2)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C18H21FN4O2/c1-18(2)15(14-6-4-3-5-7-14)21-17(25)23(16(18)24)12-13-10-20-22(11-13)9-8-19/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,21,25)/t15-/m1/s1
InChIKeyHYQMTGXQVCTIKB-OAHLLOKOSA-N
XLogP2.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorobenzyl)-3-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}propanamide
CID 16190899
N-(3,4-difluorobenzyl)-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
CID 16191462
N-ethyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191808
1-[(2-fluorophenyl)methyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 24819201
1-(2-fluorobenzyl)-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide
CID 24793924
N-(3,4-difluorobenzyl)-3-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}propanamide
CID 16190349
N-ethyl-4-{5-[(4-phenylbutanoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide
CID 24790266
1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24790341
1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24790670
1-(2-fluorobenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24794256
US9815796, Example 7
CID 139267938
US10617680, Example 193
CID 155295436

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione?
The IUPAC name of (6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione (CID 164639088) is (6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for (6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione?
The canonical SMILES for (6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione is CC1(C)C(=O)N(Cc2cnn(CCF)c2)C(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of (6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione?
The InChIKey is HYQMTGXQVCTIKB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-18(2)15(14-6-4-3-5-7-14)21-17(25)23(16(18)24)12-13-10-20-22(11-13)9-8-19/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,21,25)/t15-/m1/s1.
What are the key properties of (6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione?
(6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione has a molecular weight of 344.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164639088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).