2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide

C20H28ClN5O2 — CID 51648227

IUPAC2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NCC(C)(C)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C20H28ClN5O2/c1-13-10-25(11-14(2)28-13)20(4,5)12-22-19(27)18-15(3)23-26(24-18)17-8-6-7-16(21)9-17/h6-9,13-14H,10-12H2,1-5H3,(H,22,27)/t13-,14-/m0/s1
InChIKeyNDFXBZFXTFCUOE-KBPBESRZSA-N
MW405.93 g/mol
LogP2.85
Rot. Bonds5

About 2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide

2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide (PubChem CID 51648227) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide
PubChem CID51648227
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC Name2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NCC(C)(C)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C20H28ClN5O2/c1-13-10-25(11-14(2)28-13)20(4,5)12-22-19(27)18-15(3)23-26(24-18)17-8-6-7-16(21)9-17/h6-9,13-14H,10-12H2,1-5H3,(H,22,27)/t13-,14-/m0/s1
InChIKeyNDFXBZFXTFCUOE-KBPBESRZSA-N
XLogP2.85
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide (CID 51648227) is 2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)NCC(C)(C)N1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide?
The InChIKey is NDFXBZFXTFCUOE-KBPBESRZSA-N. The full InChI is InChI=1S/C20H28ClN5O2/c1-13-10-25(11-14(2)28-13)20(4,5)12-22-19(27)18-15(3)23-26(24-18)17-8-6-7-16(21)9-17/h6-9,13-14H,10-12H2,1-5H3,(H,22,27)/t13-,14-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide?
2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 51648227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).