N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C23H28F3N3O2 — CID 23634382

IUPACN-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C#N)CC3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H28F3N3O2/c1-21(31,23(24,25)26)17-4-2-16(3-5-17)20(30)29(18-6-7-18)19-8-12-28(13-9-19)15-22(14-27)10-11-22/h2-5,18-19,31H,6-13,15H2,1H3/t21-/m0/s1
InChIKeyWMPWYZOZCDRMIX-NRFANRHFSA-N
MW435.49 g/mol
LogP3.83
Rot. Bonds6

About N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 23634382) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID23634382
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC NameN-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C#N)CC3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H28F3N3O2/c1-21(31,23(24,25)26)17-4-2-16(3-5-17)20(30)29(18-6-7-18)19-8-12-28(13-9-19)15-22(14-27)10-11-22/h2-5,18-19,31H,6-13,15H2,1H3/t21-/m0/s1
InChIKeyWMPWYZOZCDRMIX-NRFANRHFSA-N
XLogP3.83
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 23634382) is N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C#N)CC3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is WMPWYZOZCDRMIX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-21(31,23(24,25)26)17-4-2-16(3-5-17)20(30)29(18-6-7-18)19-8-12-28(13-9-19)15-22(14-27)10-11-22/h2-5,18-19,31H,6-13,15H2,1H3/t21-/m0/s1.
What are the key properties of N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 435.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 23634382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).