N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide

C24H30FN5O2 — CID 135507254

IUPACN-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide
SMILESCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C2\NC(=O)c3ccc(F)cc32)CC1
InChIInChI=1S/C24H30FN5O2/c1-30-11-9-24(15-26,10-12-30)29-23(32)20(13-16-5-3-2-4-6-16)27-21-19-14-17(25)7-8-18(19)22(31)28-21/h7-8,14,16,20H,2-6,9-13H2,1H3,(H,29,32)(H,27,28,31)
InChIKeyUXTHSMZOGDHDKU-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.76
Rot. Bonds5

About N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide

N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide (PubChem CID 135507254) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide
PubChem CID135507254
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC NameN-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide
SMILESCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C2\NC(=O)c3ccc(F)cc32)CC1
InChIInChI=1S/C24H30FN5O2/c1-30-11-9-24(15-26,10-12-30)29-23(32)20(13-16-5-3-2-4-6-16)27-21-19-14-17(25)7-8-18(19)22(31)28-21/h7-8,14,16,20H,2-6,9-13H2,1H3,(H,29,32)(H,27,28,31)
InChIKeyUXTHSMZOGDHDKU-UHFFFAOYSA-N
XLogP2.76
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide
CID 135724428
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide
CID 135542993
[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid
CID 22674362
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide;molecular hydrogen
CID 158031134
ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate
CID 10277999
[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid
CID 150240573
benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen
CID 158138476
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate
CID 69417987
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide
CID 59040992
N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 22260465
2-methylpropyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10300862
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate
CID 10280601

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide?
The IUPAC name of N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide (CID 135507254) is N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide.
What is the SMILES notation for N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide?
The canonical SMILES for N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide is CN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C2\NC(=O)c3ccc(F)cc32)CC1.
What is the InChIKey of N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide?
The InChIKey is UXTHSMZOGDHDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-30-11-9-24(15-26,10-12-30)29-23(32)20(13-16-5-3-2-4-6-16)27-21-19-14-17(25)7-8-18(19)22(31)28-21/h7-8,14,16,20H,2-6,9-13H2,1H3,(H,29,32)(H,27,28,31).
What are the key properties of N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide?
N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide has a molecular weight of 439.54 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide is sourced from PubChem (CID 135507254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).