N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide

C28H35N5O — CID 44590865

IUPACN-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide
SMILESCC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2[nH]ncc2-c2ccncc2)CC1
InChIInChI=1S/C28H35N5O/c1-20(18-26(22-6-3-2-4-7-22)31-28(34)24-8-5-9-24)33-16-12-23(13-17-33)27-25(19-30-32-27)21-10-14-29-15-11-21/h2-4,6-7,10-11,14-15,19-20,23-24,26H,5,8-9,12-13,16-18H2,1H3,(H,30,32)(H,31,34)/t20?,26-/m0/s1
InChIKeyXFUXIQVTGGYUOZ-GHZUAHJPSA-N
MW457.62 g/mol
LogP5.09
Rot. Bonds8

About N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide

N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide (PubChem CID 44590865) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide
PubChem CID44590865
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC NameN-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide
SMILESCC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2[nH]ncc2-c2ccncc2)CC1
InChIInChI=1S/C28H35N5O/c1-20(18-26(22-6-3-2-4-7-22)31-28(34)24-8-5-9-24)33-16-12-23(13-17-33)27-25(19-30-32-27)21-10-14-29-15-11-21/h2-4,6-7,10-11,14-15,19-20,23-24,26H,5,8-9,12-13,16-18H2,1H3,(H,30,32)(H,31,34)/t20?,26-/m0/s1
InChIKeyXFUXIQVTGGYUOZ-GHZUAHJPSA-N
XLogP5.09
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide (CID 44590865) is N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide is CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2[nH]ncc2-c2ccncc2)CC1.
What is the InChIKey of N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide?
The InChIKey is XFUXIQVTGGYUOZ-GHZUAHJPSA-N. The full InChI is InChI=1S/C28H35N5O/c1-20(18-26(22-6-3-2-4-7-22)31-28(34)24-8-5-9-24)33-16-12-23(13-17-33)27-25(19-30-32-27)21-10-14-29-15-11-21/h2-4,6-7,10-11,14-15,19-20,23-24,26H,5,8-9,12-13,16-18H2,1H3,(H,30,32)(H,31,34)/t20?,26-/m0/s1.
What are the key properties of N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide?
N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide has a molecular weight of 457.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenyl-3-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butyl]cyclobutanecarboxamide is sourced from PubChem (CID 44590865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).