N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene

C28H37N5O — CID 157036234

IUPACN-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene
SMILESCc1ccccc1.Cc1nnc(-c2ccc(NC(=O)C3CC3)cc2N2CC(C)C[C@@H](C)C2)n1C
InChIInChI=1S/C21H29N5O.C7H8/c1-13-9-14(2)12-26(11-13)19-10-17(22-21(27)16-5-6-16)7-8-18(19)20-24-23-15(3)25(20)4;1-7-5-3-2-4-6-7/h7-8,10,13-14,16H,5-6,9,11-12H2,1-4H3,(H,22,27);2-6H,1H3/t13-,14?;/m1./s1
InChIKeyLJHMPABGVVGFTA-JRLNIEDVSA-N
MW459.64 g/mol
LogP5.62
Rot. Bonds4

About N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene

N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene (PubChem CID 157036234) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene.

Molecular Properties

Compound NameN-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene
PubChem CID157036234
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC NameN-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene
SMILESCc1ccccc1.Cc1nnc(-c2ccc(NC(=O)C3CC3)cc2N2CC(C)C[C@@H](C)C2)n1C
InChIInChI=1S/C21H29N5O.C7H8/c1-13-9-14(2)12-26(11-13)19-10-17(22-21(27)16-5-6-16)7-8-18(19)20-24-23-15(3)25(20)4;1-7-5-3-2-4-6-7/h7-8,10,13-14,16H,5-6,9,11-12H2,1-4H3,(H,22,27);2-6H,1H3/t13-,14?;/m1./s1
InChIKeyLJHMPABGVVGFTA-JRLNIEDVSA-N
XLogP5.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene?
The IUPAC name of N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene (CID 157036234) is N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene.
What is the SMILES notation for N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene?
The canonical SMILES for N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene is Cc1ccccc1.Cc1nnc(-c2ccc(NC(=O)C3CC3)cc2N2CC(C)C[C@@H](C)C2)n1C.
What is the InChIKey of N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene?
The InChIKey is LJHMPABGVVGFTA-JRLNIEDVSA-N. The full InChI is InChI=1S/C21H29N5O.C7H8/c1-13-9-14(2)12-26(11-13)19-10-17(22-21(27)16-5-6-16)7-8-18(19)20-24-23-15(3)25(20)4;1-7-5-3-2-4-6-7/h7-8,10,13-14,16H,5-6,9,11-12H2,1-4H3,(H,22,27);2-6H,1H3/t13-,14?;/m1./s1.
What are the key properties of N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene?
N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene has a molecular weight of 459.64 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-3,5-dimethylpiperidin-1-yl]-4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]cyclopropanecarboxamide;toluene is sourced from PubChem (CID 157036234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).