(6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C15H22F3N5O — CID 164637080

IUPAC(6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCCc1ncc(NC(=O)N2CCN(CC(F)(F)F)C[C@H](C)C2)cn1
InChIInChI=1S/C15H22F3N5O/c1-3-13-19-6-12(7-20-13)21-14(24)23-5-4-22(8-11(2)9-23)10-15(16,17)18/h6-7,11H,3-5,8-10H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyLGURYQBRQQCLQC-NSHDSACASA-N
MW345.37 g/mol
LogP2.39
Rot. Bonds3

About (6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

(6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 164637080) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is (6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID164637080
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name(6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCCc1ncc(NC(=O)N2CCN(CC(F)(F)F)C[C@H](C)C2)cn1
InChIInChI=1S/C15H22F3N5O/c1-3-13-19-6-12(7-20-13)21-14(24)23-5-4-22(8-11(2)9-23)10-15(16,17)18/h6-7,11H,3-5,8-10H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyLGURYQBRQQCLQC-NSHDSACASA-N
XLogP2.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of (6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 164637080) is (6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for (6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CCc1ncc(NC(=O)N2CCN(CC(F)(F)F)C[C@H](C)C2)cn1.
What is the InChIKey of (6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is LGURYQBRQQCLQC-NSHDSACASA-N. The full InChI is InChI=1S/C15H22F3N5O/c1-3-13-19-6-12(7-20-13)21-14(24)23-5-4-22(8-11(2)9-23)10-15(16,17)18/h6-7,11H,3-5,8-10H2,1-2H3,(H,21,24)/t11-/m0/s1.
What are the key properties of (6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
(6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 345.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(2-ethylpyrimidin-5-yl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 164637080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).