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

C25H39N5O — CID 44564887

IUPAC2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C(C)C)c2ccccc2)CC1
InChIInChI=1S/C25H39N5O/c1-17(2)24-28-27-20(6)30(24)22-12-14-29(15-13-22)19(5)16-23(26-25(31)18(3)4)21-10-8-7-9-11-21/h7-11,17-19,22-23H,12-16H2,1-6H3,(H,26,31)/t19?,23-/m0/s1
InChIKeyPBDSIYPGNYKTOA-BVHINDKJSA-N
MW425.62 g/mol
LogP4.64
Rot. Bonds8

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

2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide (PubChem CID 44564887) has the molecular formula C25H39N5O and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide
PubChem CID44564887
Molecular FormulaC25H39N5O
Molecular Weight425.62 g/mol
Exact Mass425.32
IUPAC Name2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C(C)C)c2ccccc2)CC1
InChIInChI=1S/C25H39N5O/c1-17(2)24-28-27-20(6)30(24)22-12-14-29(15-13-22)19(5)16-23(26-25(31)18(3)4)21-10-8-7-9-11-21/h7-11,17-19,22-23H,12-16H2,1-6H3,(H,26,31)/t19?,23-/m0/s1
InChIKeyPBDSIYPGNYKTOA-BVHINDKJSA-N
XLogP4.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide?
The IUPAC name of 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide (CID 44564887) is 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide?
The canonical SMILES for 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide is Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C(C)C)c2ccccc2)CC1.
What is the InChIKey of 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide?
The InChIKey is PBDSIYPGNYKTOA-BVHINDKJSA-N. The full InChI is InChI=1S/C25H39N5O/c1-17(2)24-28-27-20(6)30(24)22-12-14-29(15-13-22)19(5)16-23(26-25(31)18(3)4)21-10-8-7-9-11-21/h7-11,17-19,22-23H,12-16H2,1-6H3,(H,26,31)/t19?,23-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide?
2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide has a molecular weight of 425.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide is sourced from PubChem (CID 44564887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).