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

C24H35N5O — CID 44590230

IUPACN-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCc1nnc(C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C24H35N5O/c1-17(28-14-12-22(13-15-28)29-18(2)26-27-19(29)3)16-23(20-8-5-4-6-9-20)25-24(30)21-10-7-11-21/h4-6,8-9,17,21-23H,7,10-16H2,1-3H3,(H,25,30)/t17?,23-/m0/s1
InChIKeyZHSPLCRKVQNOGM-VXLWULRPSA-N
MW409.58 g/mol
LogP3.97
Rot. Bonds7

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

N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (PubChem CID 44590230) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
PubChem CID44590230
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC NameN-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCc1nnc(C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C24H35N5O/c1-17(28-14-12-22(13-15-28)29-18(2)26-27-19(29)3)16-23(20-8-5-4-6-9-20)25-24(30)21-10-7-11-21/h4-6,8-9,17,21-23H,7,10-16H2,1-3H3,(H,25,30)/t17?,23-/m0/s1
InChIKeyZHSPLCRKVQNOGM-VXLWULRPSA-N
XLogP3.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.97
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-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (CID 44590230) is N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is Cc1nnc(C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The InChIKey is ZHSPLCRKVQNOGM-VXLWULRPSA-N. The full InChI is InChI=1S/C24H35N5O/c1-17(28-14-12-22(13-15-28)29-18(2)26-27-19(29)3)16-23(20-8-5-4-6-9-20)25-24(30)21-10-7-11-21/h4-6,8-9,17,21-23H,7,10-16H2,1-3H3,(H,25,30)/t17?,23-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide has a molecular weight of 409.58 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is sourced from PubChem (CID 44590230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).