N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide

C18H21F2N3O2 — CID 18421751

IUPACN-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
SMILESN#CCNC(=O)C(CC1CCCCC1)NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H21F2N3O2/c19-13-6-7-14(15(20)11-13)17(24)23-16(18(25)22-9-8-21)10-12-4-2-1-3-5-12/h6-7,11-12,16H,1-5,9-10H2,(H,22,25)(H,23,24)
InChIKeyGEZPTPRQCYFBFG-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.67
Rot. Bonds6

About N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide

N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide (PubChem CID 18421751) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
PubChem CID18421751
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC NameN-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
SMILESN#CCNC(=O)C(CC1CCCCC1)NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H21F2N3O2/c19-13-6-7-14(15(20)11-13)17(24)23-16(18(25)22-9-8-21)10-12-4-2-1-3-5-12/h6-7,11-12,16H,1-5,9-10H2,(H,22,25)(H,23,24)
InChIKeyGEZPTPRQCYFBFG-UHFFFAOYSA-N
XLogP2.67
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide
CID 18421708
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
CID 18421765
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 87850224
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-difluorobenzoyl)amino]acetate
CID 55376022
(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide
CID 23383129
[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
CID 18418754
N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 23383113
3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid
CID 81362386
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
CID 127054399
3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid
CID 87850180

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide (CID 18421751) is N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide is N#CCNC(=O)C(CC1CCCCC1)NC(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide?
The InChIKey is GEZPTPRQCYFBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c19-13-6-7-14(15(20)11-13)17(24)23-16(18(25)22-9-8-21)10-12-4-2-1-3-5-12/h6-7,11-12,16H,1-5,9-10H2,(H,22,25)(H,23,24).
What are the key properties of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide?
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide has a molecular weight of 349.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 18421751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).