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

C26H39N5O — CID 42623163

IUPACN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C26H39N5O/c1-18(2)25-29-28-20(4)31(25)23-13-15-30(16-14-23)19(3)17-24(21-9-6-5-7-10-21)27-26(32)22-11-8-12-22/h5-7,9-10,18-19,22-24H,8,11-17H2,1-4H3,(H,27,32)/t19?,24-/m0/s1
InChIKeyPISDDJAHCRTSLZ-WIIYFNMSSA-N
MW437.63 g/mol
LogP4.78
Rot. Bonds8

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

N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (PubChem CID 42623163) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
PubChem CID42623163
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C26H39N5O/c1-18(2)25-29-28-20(4)31(25)23-13-15-30(16-14-23)19(3)17-24(21-9-6-5-7-10-21)27-26(32)22-11-8-12-22/h5-7,9-10,18-19,22-24H,8,11-17H2,1-4H3,(H,27,32)/t19?,24-/m0/s1
InChIKeyPISDDJAHCRTSLZ-WIIYFNMSSA-N
XLogP4.78
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (CID 42623163) is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The InChIKey is PISDDJAHCRTSLZ-WIIYFNMSSA-N. The full InChI is InChI=1S/C26H39N5O/c1-18(2)25-29-28-20(4)31(25)23-13-15-30(16-14-23)19(3)17-24(21-9-6-5-7-10-21)27-26(32)22-11-8-12-22/h5-7,9-10,18-19,22-24H,8,11-17H2,1-4H3,(H,27,32)/t19?,24-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide has a molecular weight of 437.63 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is sourced from PubChem (CID 42623163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).