(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide

C24H31F2N5O2 — CID 135542993

IUPAC(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)/N=C2\NC(=O)c3cc(F)c(F)cc32)CC1
InChIInChI=1S/C24H31F2N5O2/c1-5-8-31-9-6-24(14-27,7-10-31)30-22(33)19(13-23(2,3)4)28-20-15-11-17(25)18(26)12-16(15)21(32)29-20/h11-12,19H,5-10,13H2,1-4H3,(H,30,33)(H,28,29,32)/t19-/m0/s1
InChIKeyUSOBYZDUWPCVGI-IBGZPJMESA-N
MW459.54 g/mol
LogP3.14
Rot. Bonds6

About (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide

(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide (PubChem CID 135542993) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide
PubChem CID135542993
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)/N=C2\NC(=O)c3cc(F)c(F)cc32)CC1
InChIInChI=1S/C24H31F2N5O2/c1-5-8-31-9-6-24(14-27,7-10-31)30-22(33)19(13-23(2,3)4)28-20-15-11-17(25)18(26)12-16(15)21(32)29-20/h11-12,19H,5-10,13H2,1-4H3,(H,30,33)(H,28,29,32)/t19-/m0/s1
InChIKeyUSOBYZDUWPCVGI-IBGZPJMESA-N
XLogP3.14
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.14
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

(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide;molecular hydrogen
CID 158031134
N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide
CID 135724428
N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide
CID 135507254
N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide
CID 91614637
N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide
CID 91242483
2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide
CID 90852865
N-(4-cyano-1-propylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
CID 10116950
N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide
CID 22260487
N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 22260467
(2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
CID 59040989
4-(methylamino)-1-propylpiperidine-4-carbonitrile
CID 28899448
2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 20825350

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide?
The IUPAC name of (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide (CID 135542993) is (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide is CCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)/N=C2\NC(=O)c3cc(F)c(F)cc32)CC1.
What is the InChIKey of (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide?
The InChIKey is USOBYZDUWPCVGI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-5-8-31-9-6-24(14-27,7-10-31)30-22(33)19(13-23(2,3)4)28-20-15-11-17(25)18(26)12-16(15)21(32)29-20/h11-12,19H,5-10,13H2,1-4H3,(H,30,33)(H,28,29,32)/t19-/m0/s1.
What are the key properties of (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide?
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide has a molecular weight of 459.54 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 135542993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).