N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide

C18H22F3N3O3 — CID 139268049

IUPACN-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide
SMILESCOCC1NC(=O)CC(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C2CC2)N1
InChIInChI=1S/C18H22F3N3O3/c1-27-9-14-22-13(8-15(25)23-14)17(26)24-16(10-2-3-10)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,13-14,16,22H,2-3,8-9H2,1H3,(H,23,25)(H,24,26)/t13?,14?,16-/m1/s1
InChIKeyXNTYKYBAKQXTCZ-ZBCRRDGASA-N
MW385.39 g/mol
LogP1.72
Rot. Bonds6

About N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide

N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268049) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268049
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC NameN-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide
SMILESCOCC1NC(=O)CC(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C2CC2)N1
InChIInChI=1S/C18H22F3N3O3/c1-27-9-14-22-13(8-15(25)23-14)17(26)24-16(10-2-3-10)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,13-14,16,22H,2-3,8-9H2,1H3,(H,23,25)(H,24,26)/t13?,14?,16-/m1/s1
InChIKeyXNTYKYBAKQXTCZ-ZBCRRDGASA-N
XLogP1.72
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

US9815796, Example 262
CID 139268193
US9815796, Example 337
CID 139268261
US9815796, Example 435
CID 139268358
US10285989, Example 1
CID 145996093
US10285989, Example 26
CID 145996108
US10285989, Example 31
CID 145996112
US10285989, Example 37
CID 145996118
US10285989, Example 40
CID 145996121
US10285989, Example 41
CID 145996122
US10285989, Example 42
CID 145996123
US10285989, Example 43
CID 145996124
US10285989, Example 47
CID 145996128

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide (CID 139268049) is N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide is COCC1NC(=O)CC(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C2CC2)N1.
What is the InChIKey of N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is XNTYKYBAKQXTCZ-ZBCRRDGASA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-27-9-14-22-13(8-15(25)23-14)17(26)24-16(10-2-3-10)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,13-14,16,22H,2-3,8-9H2,1H3,(H,23,25)(H,24,26)/t13?,14?,16-/m1/s1.
What are the key properties of N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide?
N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 385.39 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(methoxymethyl)-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).