N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide

C31H39FN4O — CID 10117959

IUPACN-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(CC[C@H](NC(=O)C2CCC2)c2cccc(F)c2)CC1
InChIInChI=1S/C31H39FN4O/c1-2-36-30(22-28(34-36)20-23-8-4-3-5-9-23)24-14-17-35(18-15-24)19-16-29(26-12-7-13-27(32)21-26)33-31(37)25-10-6-11-25/h3-5,7-9,12-13,21-22,24-25,29H,2,6,10-11,14-20H2,1H3,(H,33,37)/t29-/m0/s1
InChIKeyLYNIXGCPAFNMDS-LJAQVGFWSA-N
MW502.68 g/mol
LogP5.86
Rot. Bonds10

About N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide

N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide (PubChem CID 10117959) has the molecular formula C31H39FN4O and a molecular weight of 502.68 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide
PubChem CID10117959
Molecular FormulaC31H39FN4O
Molecular Weight502.68 g/mol
Exact Mass502.31
IUPAC NameN-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(CC[C@H](NC(=O)C2CCC2)c2cccc(F)c2)CC1
InChIInChI=1S/C31H39FN4O/c1-2-36-30(22-28(34-36)20-23-8-4-3-5-9-23)24-14-17-35(18-15-24)19-16-29(26-12-7-13-27(32)21-26)33-31(37)25-10-6-11-25/h3-5,7-9,12-13,21-22,24-25,29H,2,6,10-11,14-20H2,1H3,(H,33,37)/t29-/m0/s1
InChIKeyLYNIXGCPAFNMDS-LJAQVGFWSA-N
XLogP5.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide (CID 10117959) is N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide is CCn1nc(Cc2ccccc2)cc1C1CCN(CC[C@H](NC(=O)C2CCC2)c2cccc(F)c2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide?
The InChIKey is LYNIXGCPAFNMDS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H39FN4O/c1-2-36-30(22-28(34-36)20-23-8-4-3-5-9-23)24-14-17-35(18-15-24)19-16-29(26-12-7-13-27(32)21-26)33-31(37)25-10-6-11-25/h3-5,7-9,12-13,21-22,24-25,29H,2,6,10-11,14-20H2,1H3,(H,33,37)/t29-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide has a molecular weight of 502.68 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide is sourced from PubChem (CID 10117959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).