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

C21H22F3N3O2 — CID 139268072

IUPAC2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESCc1ccccc1C1NC(=O)CC(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C21H22F3N3O2/c1-12-5-3-4-6-16(12)19-26-17(11-18(28)27-19)20(29)25-13(2)14-7-9-15(10-8-14)21(22,23)24/h3-10,13,17,19,26H,11H2,1-2H3,(H,25,29)(H,27,28)/t13-,17?,19?/m1/s1
InChIKeyMTSQUAJGNGKFGP-UYCDIGJJSA-N
MW405.42 g/mol
LogP3.37
Rot. Bonds4

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

2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268072) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139268072
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESCc1ccccc1C1NC(=O)CC(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C21H22F3N3O2/c1-12-5-3-4-6-16(12)19-26-17(11-18(28)27-19)20(29)25-13(2)14-7-9-15(10-8-14)21(22,23)24/h3-10,13,17,19,26H,11H2,1-2H3,(H,25,29)(H,27,28)/t13-,17?,19?/m1/s1
InChIKeyMTSQUAJGNGKFGP-UYCDIGJJSA-N
XLogP3.37
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139268072) is 2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is Cc1ccccc1C1NC(=O)CC(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of 2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is MTSQUAJGNGKFGP-UYCDIGJJSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-12-5-3-4-6-16(12)19-26-17(11-18(28)27-19)20(29)25-13(2)14-7-9-15(10-8-14)21(22,23)24/h3-10,13,17,19,26H,11H2,1-2H3,(H,25,29)(H,27,28)/t13-,17?,19?/m1/s1.
What are the key properties of 2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).