N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide

C22H29FN4O2 — CID 42955044

IUPACN-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide
SMILESCC(C(=O)NC1(C#N)CCCCC1)N1CCC(NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O2/c1-16(20(28)26-22(15-24)11-3-2-4-12-22)27-13-9-19(10-14-27)25-21(29)17-5-7-18(23)8-6-17/h5-8,16,19H,2-4,9-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyZROGOBQDXBOBMS-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.75
Rot. Bonds5

About N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide

N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide (PubChem CID 42955044) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide
PubChem CID42955044
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide
SMILESCC(C(=O)NC1(C#N)CCCCC1)N1CCC(NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O2/c1-16(20(28)26-22(15-24)11-3-2-4-12-22)27-13-9-19(10-14-27)25-21(29)17-5-7-18(23)8-6-17/h5-8,16,19H,2-4,9-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyZROGOBQDXBOBMS-UHFFFAOYSA-N
XLogP2.75
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]benzamide
CID 51289685
N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 60660161
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
N-(1-cyanocyclohexyl)-2-[4-(phenoxymethyl)piperidin-1-yl]propanamide
CID 128947363
4-[(E)-3-[(1-cyanocyclopentyl)amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 75535401
N-(1-chloropiperidin-4-yl)-4-fluorobenzamide
CID 89224691
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866380
methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34792973
4-fluoro-N-[1-(2-methylbutanoyl)piperidin-4-yl]benzamide
CID 46592883
N-[1-[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl]piperidin-4-yl]benzamide
CID 51289715
N-(1-cyanocyclohexyl)-4-hydroxybenzamide
CID 60717123
4-[(4-fluorobenzoyl)amino]-N-methylpiperidine-1-carboxamide
CID 47162435

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide (CID 42955044) is N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide is CC(C(=O)NC1(C#N)CCCCC1)N1CCC(NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide?
The InChIKey is ZROGOBQDXBOBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-16(20(28)26-22(15-24)11-3-2-4-12-22)27-13-9-19(10-14-27)25-21(29)17-5-7-18(23)8-6-17/h5-8,16,19H,2-4,9-14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide?
N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide has a molecular weight of 400.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]piperidin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 42955044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).