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

C17H19ClF3N3O2 — CID 139268163

IUPACN-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(C2CC2)N1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H19ClF3N3O2/c1-8(10-4-5-11(12(18)6-10)17(19,20)21)22-16(26)13-7-14(25)24-15(23-13)9-2-3-9/h4-6,8-9,13,15,23H,2-3,7H2,1H3,(H,22,26)(H,24,25)/t8-,13?,15?/m1/s1
InChIKeyOMERDQKDCYLMBI-MULTUUGASA-N
MW389.81 g/mol
LogP2.75
Rot. Bonds4

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

N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268163) has the molecular formula C17H19ClF3N3O2 and a molecular weight of 389.81 g/mol. Its IUPAC name is N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268163
Molecular FormulaC17H19ClF3N3O2
Molecular Weight389.81 g/mol
Exact Mass389.11
IUPAC NameN-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(C2CC2)N1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H19ClF3N3O2/c1-8(10-4-5-11(12(18)6-10)17(19,20)21)22-16(26)13-7-14(25)24-15(23-13)9-2-3-9/h4-6,8-9,13,15,23H,2-3,7H2,1H3,(H,22,26)(H,24,25)/t8-,13?,15?/m1/s1
InChIKeyOMERDQKDCYLMBI-MULTUUGASA-N
XLogP2.75
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide with MolForge

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Related Compounds

US9815796, Example 262
CID 139268193
US9815796, Example 643
CID 139268565
US10285989, Example 26
CID 145996108
US10285989, Example 31
CID 145996112
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
US10285989, Example 60
CID 145996141
US10285989, Example 61
CID 145996142
US10285989, Example 75
CID 145996156

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide (CID 139268163) is N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(C2CC2)N1)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is OMERDQKDCYLMBI-MULTUUGASA-N. The full InChI is InChI=1S/C17H19ClF3N3O2/c1-8(10-4-5-11(12(18)6-10)17(19,20)21)22-16(26)13-7-14(25)24-15(23-13)9-2-3-9/h4-6,8-9,13,15,23H,2-3,7H2,1H3,(H,22,26)(H,24,25)/t8-,13?,15?/m1/s1.
What are the key properties of N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide?
N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 389.81 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).