4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide

C27H43N7O — CID 44565036

IUPAC4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)N2CCN(C)CC2)c2ccccc2)CC1
InChIInChI=1S/C27H43N7O/c1-20(2)26-30-29-22(4)34(26)24-11-13-32(14-12-24)21(3)19-25(23-9-7-6-8-10-23)28-27(35)33-17-15-31(5)16-18-33/h6-10,20-21,24-25H,11-19H2,1-5H3,(H,28,35)/t21?,25-/m0/s1
InChIKeyHJYNPOYFJFVNCP-QBGQUKIHSA-N
MW481.69 g/mol
LogP3.82
Rot. Bonds7

About 4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide

4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide (PubChem CID 44565036) has the molecular formula C27H43N7O and a molecular weight of 481.69 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide
PubChem CID44565036
Molecular FormulaC27H43N7O
Molecular Weight481.69 g/mol
Exact Mass481.35
IUPAC Name4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)N2CCN(C)CC2)c2ccccc2)CC1
InChIInChI=1S/C27H43N7O/c1-20(2)26-30-29-22(4)34(26)24-11-13-32(14-12-24)21(3)19-25(23-9-7-6-8-10-23)28-27(35)33-17-15-31(5)16-18-33/h6-10,20-21,24-25H,11-19H2,1-5H3,(H,28,35)/t21?,25-/m0/s1
InChIKeyHJYNPOYFJFVNCP-QBGQUKIHSA-N
XLogP3.82
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide (CID 44565036) is 4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide is Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)N2CCN(C)CC2)c2ccccc2)CC1.
What is the InChIKey of 4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide?
The InChIKey is HJYNPOYFJFVNCP-QBGQUKIHSA-N. The full InChI is InChI=1S/C27H43N7O/c1-20(2)26-30-29-22(4)34(26)24-11-13-32(14-12-24)21(3)19-25(23-9-7-6-8-10-23)28-27(35)33-17-15-31(5)16-18-33/h6-10,20-21,24-25H,11-19H2,1-5H3,(H,28,35)/t21?,25-/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide?
4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide has a molecular weight of 481.69 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperazine-1-carboxamide is sourced from PubChem (CID 44565036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).