N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide

C18H17F4N5O2 — CID 139268029

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C18H17F4N5O2/c1-9(10-3-4-11(12(19)7-10)18(20,21)22)25-17(29)13-8-14(28)27-16(26-13)15-23-5-2-6-24-15/h2-7,9,13,16,26H,8H2,1H3,(H,25,29)(H,27,28)/t9-,13?,16?/m1/s1
InChIKeyOGFDMWTVUHPSAS-VRJDLGRMSA-N
MW411.36 g/mol
LogP1.99
Rot. Bonds4

About N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268029) has the molecular formula C18H17F4N5O2 and a molecular weight of 411.36 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268029
Molecular FormulaC18H17F4N5O2
Molecular Weight411.36 g/mol
Exact Mass411.13
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C18H17F4N5O2/c1-9(10-3-4-11(12(19)7-10)18(20,21)22)25-17(29)13-8-14(28)27-16(26-13)15-23-5-2-6-24-15/h2-7,9,13,16,26H,8H2,1H3,(H,25,29)(H,27,28)/t9-,13?,16?/m1/s1
InChIKeyOGFDMWTVUHPSAS-VRJDLGRMSA-N
XLogP1.99
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
2,6-difluoro-N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16275811
1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-2-piperidineacetamide
CID 16116294
6-oxo-N-(2-phenylpropan-2-yl)-2-pyrimidin-2-yl-1H-pyrimidine-5-carboxamide
CID 44230946
3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388856
2-ethyl-N-[3-fluoro-4-[4-[phenyl(pyrimidin-2-yl)methyl]piperazin-1-yl]phenyl]butanamide
CID 69669928
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654582
2-oxo-N-[1-[4-(trifluoromethyl)phenyl]propyl]-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 117949270
US9815796, Example 260
CID 139268191
US10710967, Example 285
CID 155883501

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268029) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is OGFDMWTVUHPSAS-VRJDLGRMSA-N. The full InChI is InChI=1S/C18H17F4N5O2/c1-9(10-3-4-11(12(19)7-10)18(20,21)22)25-17(29)13-8-14(28)27-16(26-13)15-23-5-2-6-24-15/h2-7,9,13,16,26H,8H2,1H3,(H,25,29)(H,27,28)/t9-,13?,16?/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 411.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).