N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide

C23H25F2N5O — CID 23600893

IUPACN-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide
SMILESCC/N=C(\NC#N)N1CCC(CNC(=O)c2cc(F)cc(F)c2)(c2ccccc2)CC1
InChIInChI=1S/C23H25F2N5O/c1-2-27-22(29-16-26)30-10-8-23(9-11-30,18-6-4-3-5-7-18)15-28-21(31)17-12-19(24)14-20(25)13-17/h3-7,12-14H,2,8-11,15H2,1H3,(H,27,29)(H,28,31)
InChIKeyBAWYDCIRODLEFF-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.17
Rot. Bonds5

About N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide

N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide (PubChem CID 23600893) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide
PubChem CID23600893
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC NameN-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide
SMILESCC/N=C(\NC#N)N1CCC(CNC(=O)c2cc(F)cc(F)c2)(c2ccccc2)CC1
InChIInChI=1S/C23H25F2N5O/c1-2-27-22(29-16-26)30-10-8-23(9-11-30,18-6-4-3-5-7-18)15-28-21(31)17-12-19(24)14-20(25)13-17/h3-7,12-14H,2,8-11,15H2,1H3,(H,27,29)(H,28,31)
InChIKeyBAWYDCIRODLEFF-UHFFFAOYSA-N
XLogP3.17
TPSA80.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide
CID 142821663
N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600873
N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide
CID 23601053
4-fluoro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 737856
N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]benzamide
CID 20694800
N-ethyl-2-[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111855792
3,5-diacetamido-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 51111712
N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 87449100
3,4,5-triethoxy-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 42145585
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
2-(ethylamino)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 72873385
phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
CID 89126629

Frequently Asked Questions

What is the IUPAC name of N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide?
The IUPAC name of N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide (CID 23600893) is N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide is CC/N=C(\NC#N)N1CCC(CNC(=O)c2cc(F)cc(F)c2)(c2ccccc2)CC1.
What is the InChIKey of N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide?
The InChIKey is BAWYDCIRODLEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O/c1-2-27-22(29-16-26)30-10-8-23(9-11-30,18-6-4-3-5-7-18)15-28-21(31)17-12-19(24)14-20(25)13-17/h3-7,12-14H,2,8-11,15H2,1H3,(H,27,29)(H,28,31).
What are the key properties of N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide?
N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide has a molecular weight of 425.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide is sourced from PubChem (CID 23600893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).