2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide

C40H56F3N5O4S — CID 69077148

IUPAC2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide
SMILESCCCCCCCC/C=C\CCCCC(CC/N=C/N)S(=O)(=O)N1CCC(C(O)(Cc2ccccc2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C40H56F3N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-36(22-25-46-31-45)53(51,52)48-26-23-34(24-27-48)39(50,29-32-17-14-13-15-18-32)38(49)47-35-21-20-33(30-44)37(28-35)40(41,42)43/h9-10,13-15,17-18,20-21,28,31,34,36,50H,2-8,11-12,16,19,22-27,29H2,1H3,(H2,45,46)(H,47,49)/b10-9-
InChIKeySKXNCXCRLQQRMU-KTKRTIGZSA-N
MW759.98 g/mol
LogP8.14
Rot. Bonds22

About 2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide

2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide (PubChem CID 69077148) has the molecular formula C40H56F3N5O4S and a molecular weight of 759.98 g/mol. Its IUPAC name is 2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound Name2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide
PubChem CID69077148
Molecular FormulaC40H56F3N5O4S
Molecular Weight759.98 g/mol
Exact Mass759.40
IUPAC Name2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide
SMILESCCCCCCCC/C=C\CCCCC(CC/N=C/N)S(=O)(=O)N1CCC(C(O)(Cc2ccccc2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C40H56F3N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-36(22-25-46-31-45)53(51,52)48-26-23-34(24-27-48)39(50,29-32-17-14-13-15-18-32)38(49)47-35-21-20-33(30-44)37(28-35)40(41,42)43/h9-10,13-15,17-18,20-21,28,31,34,36,50H,2-8,11-12,16,19,22-27,29H2,1H3,(H2,45,46)(H,47,49)/b10-9-
InChIKeySKXNCXCRLQQRMU-KTKRTIGZSA-N
XLogP8.14
TPSA148.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.98
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
CID 69069928
2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide
CID 143819719
3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
CID 143819686
[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium
CID 162586625
[[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium
CID 143819730
2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide
CID 162586611
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide
CID 71103508
N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-3-(4-ethylphenyl)-2-hydroxypropanamide
CID 71000241
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
CID 143819829
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
CID 143819653
(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide
CID 69163757
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide?
The IUPAC name of 2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide (CID 69077148) is 2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide.
What is the SMILES notation for 2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide?
The canonical SMILES for 2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide is CCCCCCCC/C=C\CCCCC(CC/N=C/N)S(=O)(=O)N1CCC(C(O)(Cc2ccccc2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide?
The InChIKey is SKXNCXCRLQQRMU-KTKRTIGZSA-N. The full InChI is InChI=1S/C40H56F3N5O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-36(22-25-46-31-45)53(51,52)48-26-23-34(24-27-48)39(50,29-32-17-14-13-15-18-32)38(49)47-35-21-20-33(30-44)37(28-35)40(41,42)43/h9-10,13-15,17-18,20-21,28,31,34,36,50H,2-8,11-12,16,19,22-27,29H2,1H3,(H2,45,46)(H,47,49)/b10-9-.
What are the key properties of 2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide?
2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide has a molecular weight of 759.98 g/mol, XLogP of 8.14, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 69077148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).