N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C25H28F3N3OS — CID 3749215

IUPACN-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=CC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1
InChIInChI=1S/C25H28F3N3OS/c1-17(2)19-9-6-18(7-10-19)8-13-23(32)30-24(33)29-21-16-20(25(26,27)28)11-12-22(21)31-14-4-3-5-15-31/h6-13,16-17H,3-5,14-15H2,1-2H3,(H2,29,30,32,33)
InChIKeyCBZOLCOULJHPLR-UHFFFAOYSA-N
MW475.58 g/mol
LogP6.35
Rot. Bonds5

About N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 3749215) has the molecular formula C25H28F3N3OS and a molecular weight of 475.58 g/mol. Its IUPAC name is N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID3749215
Molecular FormulaC25H28F3N3OS
Molecular Weight475.58 g/mol
Exact Mass475.19
IUPAC NameN-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=CC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1
InChIInChI=1S/C25H28F3N3OS/c1-17(2)19-9-6-18(7-10-19)8-13-23(32)30-24(33)29-21-16-20(25(26,27)28)11-12-22(21)31-14-4-3-5-15-31/h6-13,16-17H,3-5,14-15H2,1-2H3,(H2,29,30,32,33)
InChIKeyCBZOLCOULJHPLR-UHFFFAOYSA-N
XLogP6.35
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6124008
(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 17115724
2-(4-propan-2-ylphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5189978
(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 1300388
3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3425044
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide
CID 143868597
4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3772412
(E)-3-(2,5-dimethoxyphenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 2444640
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236

Frequently Asked Questions

What is the IUPAC name of N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 3749215) is N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(C=CC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1.
What is the InChIKey of N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is CBZOLCOULJHPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3OS/c1-17(2)19-9-6-18(7-10-19)8-13-23(32)30-24(33)29-21-16-20(25(26,27)28)11-12-22(21)31-14-4-3-5-15-31/h6-13,16-17H,3-5,14-15H2,1-2H3,(H2,29,30,32,33).
What are the key properties of N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 475.58 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 3749215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).