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

C23H30FN3O2 — CID 70916661

IUPACN-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide
SMILESCC(O)(CF)c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C#N)CC3)CC2)cc1
InChIInChI=1S/C23H30FN3O2/c1-22(29,14-24)18-4-2-17(3-5-18)21(28)27(19-6-7-19)20-8-12-26(13-9-20)16-23(15-25)10-11-23/h2-5,19-20,29H,6-14,16H2,1H3
InChIKeyWQUKLFIYFQFZKF-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.24
Rot. Bonds7

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

N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide (PubChem CID 70916661) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide
PubChem CID70916661
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC NameN-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide
SMILESCC(O)(CF)c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C#N)CC3)CC2)cc1
InChIInChI=1S/C23H30FN3O2/c1-22(29,14-24)18-4-2-17(3-5-18)21(28)27(19-6-7-19)20-8-12-26(13-9-20)16-23(15-25)10-11-23/h2-5,19-20,29H,6-14,16H2,1H3
InChIKeyWQUKLFIYFQFZKF-UHFFFAOYSA-N
XLogP3.24
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 25263223
N-[1-[[1-(2-amino-2-oxoethyl)cyclobutyl]methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;N-[1-[(1-cyanocyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;N-[1-[[1-(cyanomethyl)cyclobutyl]methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;N-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;N-[1-(2-cyano-2-methylpropyl)piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 161314062
N-[1-[(1-carbamoylcyclobutyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane
CID 143594511
N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 24859677
N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 56667194
N-cyclopropyl-N-[1-(oxan-4-yl)piperidin-4-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide;ethane
CID 143594524
N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 25018786
N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 67251749
4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide
CID 24859815
N-cyclopropyl-N-(1-phenylpiperidin-4-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 24859388
N-(1-cyclohexylpiperidin-4-yl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 59031016
N-[1-(cyclobutylmethyl)piperidin-4-yl]-N-cyclopropyl-4-methylbenzamide
CID 70858249

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide (CID 70916661) is N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide is CC(O)(CF)c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C#N)CC3)CC2)cc1.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide?
The InChIKey is WQUKLFIYFQFZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-22(29,14-24)18-4-2-17(3-5-18)21(28)27(19-6-7-19)20-8-12-26(13-9-20)16-23(15-25)10-11-23/h2-5,19-20,29H,6-14,16H2,1H3.
What are the key properties of N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide?
N-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-(1-fluoro-2-hydroxypropan-2-yl)benzamide has a molecular weight of 399.51 g/mol, XLogP of 3.24, 7 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-(1-fluoro-2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 70916661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).