N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide

C27H30F2N4O2 — CID 169094643

IUPACN-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2F)CC1
InChIInChI=1S/C27H30F2N4O2/c28-25-22(21-17-31-33(18-21)24-8-4-5-15-35-24)9-10-23(26(25)29)32-13-11-20(12-14-32)27(34)30-16-19-6-2-1-3-7-19/h1-3,6-7,9-10,17-18,20,24H,4-5,8,11-16H2,(H,30,34)
InChIKeyCNPJUYKVFHUBDR-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.06
Rot. Bonds6

About N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide

N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide (PubChem CID 169094643) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide
PubChem CID169094643
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC NameN-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2F)CC1
InChIInChI=1S/C27H30F2N4O2/c28-25-22(21-17-31-33(18-21)24-8-4-5-15-35-24)9-10-23(26(25)29)32-13-11-20(12-14-32)27(34)30-16-19-6-2-1-3-7-19/h1-3,6-7,9-10,17-18,20,24H,4-5,8,11-16H2,(H,30,34)
InChIKeyCNPJUYKVFHUBDR-UHFFFAOYSA-N
XLogP5.06
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide (CID 169094643) is N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide is O=C(NCc1ccccc1)C1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2F)CC1.
What is the InChIKey of N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide?
The InChIKey is CNPJUYKVFHUBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c28-25-22(21-17-31-33(18-21)24-8-4-5-15-35-24)9-10-23(26(25)29)32-13-11-20(12-14-32)27(34)30-16-19-6-2-1-3-7-19/h1-3,6-7,9-10,17-18,20,24H,4-5,8,11-16H2,(H,30,34).
What are the key properties of N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide?
N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide has a molecular weight of 480.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169094643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).