N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide

C22H27F3N4O2 — CID 155183522

IUPACN-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide
SMILESC=Nc1c(C#N)ccc(N2CC(NC(=O)CC(C)(C)O)CC(C(F)(F)F)C2)c1/C=C\C
InChIInChI=1S/C22H27F3N4O2/c1-5-6-17-18(8-7-14(11-26)20(17)27-4)29-12-15(22(23,24)25)9-16(13-29)28-19(30)10-21(2,3)31/h5-8,15-16,31H,4,9-10,12-13H2,1-3H3,(H,28,30)/b6-5-
InChIKeyLMEIRUXVSAHHGM-WAYWQWQTSA-N
MW436.48 g/mol
LogP3.96
Rot. Bonds6

About N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide

N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide (PubChem CID 155183522) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide
PubChem CID155183522
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC NameN-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide
SMILESC=Nc1c(C#N)ccc(N2CC(NC(=O)CC(C)(C)O)CC(C(F)(F)F)C2)c1/C=C\C
InChIInChI=1S/C22H27F3N4O2/c1-5-6-17-18(8-7-14(11-26)20(17)27-4)29-12-15(22(23,24)25)9-16(13-29)28-19(30)10-21(2,3)31/h5-8,15-16,31H,4,9-10,12-13H2,1-3H3,(H,28,30)/b6-5-
InChIKeyLMEIRUXVSAHHGM-WAYWQWQTSA-N
XLogP3.96
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide?
The IUPAC name of N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide (CID 155183522) is N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide?
The canonical SMILES for N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide is C=Nc1c(C#N)ccc(N2CC(NC(=O)CC(C)(C)O)CC(C(F)(F)F)C2)c1/C=C\C.
What is the InChIKey of N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide?
The InChIKey is LMEIRUXVSAHHGM-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-5-6-17-18(8-7-14(11-26)20(17)27-4)29-12-15(22(23,24)25)9-16(13-29)28-19(30)10-21(2,3)31/h5-8,15-16,31H,4,9-10,12-13H2,1-3H3,(H,28,30)/b6-5-.
What are the key properties of N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide?
N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide has a molecular weight of 436.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 155183522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).